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 22:56:35
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 0.005 0.457 0.079- 3 2.32 18 2.42 22 2.43 12 2.43
2 0.994 0.533 0.455- 43 1.67 4 2.33 11 2.35 23 2.35
3 0.240 0.457 0.215- 20 2.32 1 2.32 10 2.33 4 2.37
4 0.240 0.537 0.329- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.990 0.230 0.447- 6 2.29 25 2.29 16 2.33
6 0.240 0.230 0.332- 5 2.29 24 2.29 8 2.33
7 0.990 0.303 0.078- 8 2.34 27 2.34 18 2.37
8 0.240 0.303 0.201- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.990 0.379 0.451- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.240 0.379 0.328- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.998 0.455 0.573- 32 2.32 9 2.34 2 2.35 13 2.37
12 0.994 0.538 0.957- 45 1.65 14 2.32 33 2.36 1 2.43
13 0.244 0.459 0.706- 11 2.37 30 2.38 14 2.41 19 2.41
14 0.236 0.538 0.828- 41 1.71 12 2.32 31 2.34 13 2.41
15 0.240 0.230 0.832- 34 2.29 17 2.33
16 0.990 0.303 0.578- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.240 0.303 0.701- 15 2.33 16 2.34 19 2.37
18 0.990 0.379 0.951- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.240 0.379 0.828- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.477 0.456 0.082- 3 2.32 37 2.40 31 2.42 22 2.43
21 0.496 0.537 0.447- 42 1.68 4 2.34 23 2.34 30 2.38
22 0.743 0.456 0.204- 23 2.34 29 2.36 1 2.43 20 2.43
23 0.748 0.532 0.326- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.490 0.230 0.447- 6 2.29 25 2.29
25 0.740 0.230 0.332- 5 2.29 24 2.29 27 2.33
26 0.490 0.303 0.078- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.740 0.303 0.201- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.490 0.379 0.451- 10 2.34 29 2.34 30 2.37
29 0.740 0.379 0.328- 9 2.34 28 2.34 22 2.36 27 2.37
30 0.484 0.458 0.567- 32 2.32 28 2.37 13 2.38 21 2.38
31 0.477 0.536 0.961- 47 1.68 14 2.34 33 2.38 20 2.42
32 0.738 0.454 0.683- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.736 0.517 0.848- 48 1.73 12 2.36 31 2.38 32 2.40
34 0.490 0.230 0.947- 15 2.29 35 2.29 26 2.33
35 0.740 0.230 0.832- 34 2.29 36 2.33
36 0.740 0.303 0.701- 35 2.33 16 2.34 38 2.37
37 0.490 0.379 0.951- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.740 0.379 0.828- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.254 0.660 0.753- 41 1.66 49 1.86 63 2.04 65 2.05
40 0.505 0.658 0.521- 42 1.64 49 1.93 66 2.05 64 2.09
41 0.226 0.595 0.743- 39 1.66 14 1.71
42 0.511 0.594 0.525- 40 1.64 21 1.68
43 0.973 0.585 0.551- 57 0.98 2 1.67
44 0.216 0.591 0.245- 58 0.99 4 1.66
45 0.996 0.595 0.031- 59 0.99 12 1.65
46 0.751 0.585 0.226- 60 0.99 23 1.73
47 0.473 0.587 0.062- 61 0.99 31 1.68
48 0.732 0.456 0.919- 62 1.00 33 1.73 38 2.18
49 0.292 0.685 0.593- 54 1.11 52 1.13 39 1.86 40 1.93
50 0.496 0.820 0.489- 51 1.07 56 1.10 53 1.11 55 1.14
51 0.358 0.819 0.476- 50 1.07
52 0.170 0.674 0.541- 49 1.13
53 0.570 0.857 0.471- 50 1.11
54 0.293 0.729 0.598- 49 1.11
55 0.555 0.791 0.421- 50 1.14
56 0.526 0.809 0.585- 50 1.10
57 0.059 0.587 0.618- 43 0.98
58 0.294 0.596 0.173- 44 0.99
59 0.929 0.596 0.109- 45 0.99
60 0.727 0.619 0.267- 46 0.99
61 0.577 0.588 0.116- 47 0.99
62 0.747 0.457 0.011- 48 1.00
63 0.460 0.678 0.864- 39 2.04
64 0.542 0.681 0.338- 40 2.09
65 0.039 0.695 0.830- 39 2.05
66 0.725 0.687 0.606- 40 2.05
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)
0.004784800 0.457265780 0.078892590
0.993950790 0.533054170 0.455467240
0.239512480 0.457427980 0.214630960
0.239825190 0.537091600 0.329118410
0.989981350 0.229585800 0.447082280
0.239981350 0.229585800 0.332096880
0.989981350 0.302503160 0.077699420
0.239981350 0.302503160 0.201479740
0.989981350 0.379007290 0.451311870
0.239981350 0.379007290 0.327867290
0.998133260 0.455405780 0.573328340
0.994006850 0.537664720 0.956659810
0.243710710 0.458784460 0.705838430
0.236312550 0.538261050 0.828377180
0.239981350 0.229585800 0.832096880
0.989981350 0.302503160 0.577699420
0.239981350 0.302503160 0.701479740
0.989981350 0.379007290 0.951311870
0.239981350 0.379007290 0.827867290
0.477207910 0.455687800 0.081702180
0.495618120 0.536540400 0.446820630
0.742588300 0.455578620 0.204338040
0.748281040 0.531954900 0.326086440
0.489981350 0.229585800 0.447082280
0.739981350 0.229585800 0.332096880
0.489981350 0.302503160 0.077699420
0.739981350 0.302503160 0.201479740
0.489981350 0.379007290 0.451311870
0.739981350 0.379007290 0.327867290
0.484228360 0.458148940 0.567451230
0.477209360 0.536277470 0.961157750
0.738052340 0.453778210 0.683131490
0.735873380 0.517052740 0.848405350
0.489981350 0.229585800 0.947082280
0.739981350 0.229585800 0.832096880
0.739981350 0.302503160 0.701479740
0.489981350 0.379007290 0.951311870
0.739981350 0.379007290 0.827867290
0.253550850 0.659575500 0.752570860
0.505254090 0.658142060 0.520875850
0.226207720 0.594860000 0.743135690
0.510882710 0.593616950 0.524807180
0.973281330 0.584661350 0.550544660
0.215948410 0.591309580 0.244970430
0.996171270 0.594531810 0.031453200
0.750827400 0.585072750 0.225891120
0.473274820 0.586761470 0.061687240
0.732098530 0.455648930 0.919265610
0.292240510 0.684852660 0.593499090
0.495900420 0.820410500 0.489076720
0.357506850 0.818943490 0.475895540
0.169913400 0.674491800 0.541013470
0.570038200 0.857201090 0.471156840
0.293192890 0.728617920 0.597979510
0.555026400 0.790862570 0.421003140
0.525923830 0.808524280 0.584857920
0.059109350 0.586797990 0.617939740
0.293731160 0.595526780 0.172675130
0.929207090 0.596032370 0.109050490
0.727369400 0.619120140 0.267234730
0.577423990 0.587922520 0.116390370
0.747442040 0.456523090 0.011108900
0.459774220 0.678093860 0.863794240
0.541840760 0.680590780 0.337503930
0.039139370 0.694515110 0.830328830
0.724981430 0.686515250 0.605536340
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)
0.00478480 0.45726578 0.07889259
0.99395079 0.53305417 0.45546724
0.23951248 0.45742798 0.21463096
0.23982519 0.53709160 0.32911841
0.98998135 0.22958580 0.44708228
0.23998135 0.22958580 0.33209688
0.98998135 0.30250316 0.07769942
0.23998135 0.30250316 0.20147974
0.98998135 0.37900729 0.45131187
0.23998135 0.37900729 0.32786729
0.99813326 0.45540578 0.57332834
0.99400685 0.53766472 0.95665981
0.24371071 0.45878446 0.70583843
0.23631255 0.53826105 0.82837718
0.23998135 0.22958580 0.83209688
0.98998135 0.30250316 0.57769942
0.23998135 0.30250316 0.70147974
0.98998135 0.37900729 0.95131187
0.23998135 0.37900729 0.82786729
0.47720791 0.45568780 0.08170218
0.49561812 0.53654040 0.44682063
0.74258830 0.45557862 0.20433804
0.74828104 0.53195490 0.32608644
0.48998135 0.22958580 0.44708228
0.73998135 0.22958580 0.33209688
0.48998135 0.30250316 0.07769942
0.73998135 0.30250316 0.20147974
0.48998135 0.37900729 0.45131187
0.73998135 0.37900729 0.32786729
0.48422836 0.45814894 0.56745123
0.47720936 0.53627747 0.96115775
0.73805234 0.45377821 0.68313149
0.73587338 0.51705274 0.84840535
0.48998135 0.22958580 0.94708228
0.73998135 0.22958580 0.83209688
0.73998135 0.30250316 0.70147974
0.48998135 0.37900729 0.95131187
0.73998135 0.37900729 0.82786729
0.25355085 0.65957550 0.75257086
0.50525409 0.65814206 0.52087585
0.22620772 0.59486000 0.74313569
0.51088271 0.59361695 0.52480718
0.97328133 0.58466135 0.55054466
0.21594841 0.59130958 0.24497043
0.99617127 0.59453181 0.03145320
0.75082740 0.58507275 0.22589112
0.47327482 0.58676147 0.06168724
0.73209853 0.45564893 0.91926561
0.29224051 0.68485266 0.59349909
0.49590042 0.82041050 0.48907672
0.35750685 0.81894349 0.47589554
0.16991340 0.67449180 0.54101347
0.57003820 0.85720109 0.47115684
0.29319289 0.72861792 0.59797951
0.55502640 0.79086257 0.42100314
0.52592383 0.80852428 0.58485792
0.05910935 0.58679799 0.61793974
0.29373116 0.59552678 0.17267513
0.92920709 0.59603237 0.10905049
0.72736940 0.61912014 0.26723473
0.57742399 0.58792252 0.11639037
0.74744204 0.45652309 0.01110890
0.45977422 0.67809386 0.86379424
0.54184076 0.68059078 0.33750393
0.03913937 0.69451511 0.83032883
0.72498143 0.68651525 0.60553634
position of ions in cartesian coordinates (Angst):
0.03666640 11.58080460 0.85497951
7.61674430 13.50023652 4.93601690
1.83540809 11.58491251 2.32601152
1.83780441 13.60248928 3.56674178
7.58632608 5.81453589 4.84514691
1.83900108 5.81453589 3.59902023
7.58632608 7.66125553 0.84204882
1.83900108 7.66125553 2.18348833
7.58632608 9.59881443 4.89098408
1.83900108 9.59881443 3.55318307
7.64879498 11.53369787 6.21330829
7.61717389 13.61700423 10.36757109
1.86757954 11.61926699 7.64935458
1.81088670 13.63210700 8.97733888
1.83900108 5.81453589 9.01765023
7.58632608 7.66125553 6.26067882
1.83900108 7.66125553 7.60211833
7.58632608 9.59881443 10.30961408
1.83900108 9.59881443 8.97181307
3.65689194 11.54084036 0.88542777
3.79797122 13.58852948 4.84231134
5.69052840 11.53807525 2.21446447
5.73415244 13.47239619 3.53388353
3.75477608 5.81453589 4.84514691
5.67055108 5.81453589 3.59902023
3.75477608 7.66125553 0.84204882
5.67055108 7.66125553 2.18348833
3.75477608 9.59881443 4.89098408
5.67055108 9.59881443 3.55318307
3.71069035 11.60317168 6.14961652
3.65690305 13.58187046 10.41631644
5.65576889 11.49247770 7.40327357
5.63907130 13.09498110 9.19438936
3.75477608 5.81453589 10.26377691
5.67055108 5.81453589 9.01765023
5.67055108 7.66125553 7.60211833
3.75477608 9.59881443 10.30961408
5.67055108 9.59881443 8.97181307
1.94298552 16.70454103 8.15580608
3.87181262 16.66823744 5.64486701
1.73345238 15.06554333 8.05355469
3.91494530 15.03406160 5.68747186
7.45835216 14.80725028 5.96639562
1.65483426 14.97562468 2.65480824
7.63376006 15.05723153 0.34086651
5.75366545 14.81766948 2.44804080
3.62675227 14.86043834 0.66852066
5.61014425 11.53985593 9.96232042
2.23946825 17.34471544 6.43190395
3.80013451 20.77788041 5.30025157
2.73961074 20.74072662 5.15740370
1.30206338 17.08231423 5.86310364
4.36825973 21.70964625 5.10604918
2.24676644 18.45312317 6.48045942
4.25322281 20.02954362 4.56252049
4.03020690 20.47684762 6.33825734
0.45296086 14.86136325 6.69677363
2.25089125 15.08243034 1.87132528
7.12060685 15.09523501 1.18180851
5.57390445 15.67996049 2.89609225
4.42485778 14.88984333 1.26135270
5.72772310 11.56199508 0.12039004
3.52329583 17.17354072 9.36116277
4.15217993 17.23677821 3.65761784
0.29992891 17.58942858 8.99848942
5.55560520 17.38682252 6.56235476
--------------------------------------------------------------------------------------------------------
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 1331697. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6123. 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 1390
Maximum index for augmentation-charges 4212 (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) : 0.1334669E+04 (-0.8247665E+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 = 25788.66285433
-Hartree energ DENC = -34475.22408072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.13243896
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00216246
eigenvalues EBANDS = -408.96883307
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1334.66871233 eV
energy without entropy = 1334.67087479 energy(sigma->0) = 1334.66943315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.1443522E+04 (-0.1364030E+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 = 25788.66285433
-Hartree energ DENC = -34475.22408072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.13243896
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00641997
eigenvalues EBANDS = -1852.49922093
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.85309310 eV
energy without entropy = -108.85951308 energy(sigma->0) = -108.85523309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.2120416E+03 (-0.2084066E+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 = 25788.66285433
-Hartree energ DENC = -34475.22408072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.13243896
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00098520
eigenvalues EBANDS = -2064.53534448
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.89465142 eV
energy without entropy = -320.89563662 energy(sigma->0) = -320.89497982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.8484212E+01 (-0.8448121E+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 = 25788.66285433
-Hartree energ DENC = -34475.22408072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.13243896
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00155897
eigenvalues EBANDS = -2073.02013071
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.37886388 eV
energy without entropy = -329.38042285 energy(sigma->0) = -329.37938353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.2974034E+00 (-0.2971589E+00)
number of electron 255.9999853 magnetization 60.4341798
augmentation part -6.3392280 magnetization 54.3425950
Broyden mixing:
rms(total) = 0.48347E+01 rms(broyden)= 0.48333E+01
rms(prec ) = 0.49452E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34475.22408072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.13243896
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00155157
eigenvalues EBANDS = -2073.31752673
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.67626730 eV
energy without entropy = -329.67781887 energy(sigma->0) = -329.67678449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3508
total energy-change (2. order) : 0.1012174E+03 (-0.2636977E+02)
number of electron 255.9999872 magnetization 55.0858786
augmentation part -7.0390815 magnetization 47.1499514
Broyden mixing:
rms(total) = 0.27115E+01 rms(broyden)= 0.27107E+01
rms(prec ) = 0.27543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34765.05071836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.69975384
PAW double counting = 13239.69498574 -12556.93671618
entropy T*S EENTRO = 0.00700149
eigenvalues EBANDS = -1754.90795958
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.45886320 eV
energy without entropy = -228.46586469 energy(sigma->0) = -228.46119703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1480858E+02 (-0.5148962E+01)
number of electron 255.9999883 magnetization 50.1895221
augmentation part -7.7555837 magnetization 42.1650657
Broyden mixing:
rms(total) = 0.18768E+01 rms(broyden)= 0.18765E+01
rms(prec ) = 0.19024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
1.1873 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34854.60385308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.55046613
PAW double counting = 19206.83484672 -18526.25301308
entropy T*S EENTRO = 0.01449514
eigenvalues EBANDS = -1671.84517729
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.26744560 eV
energy without entropy = -243.28194074 energy(sigma->0) = -243.27227731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.2139971E+01 (-0.6808177E+00)
number of electron 255.9999882 magnetization 43.5466269
augmentation part -7.6246508 magnetization 35.4805550
Broyden mixing:
rms(total) = 0.13853E+01 rms(broyden)= 0.13853E+01
rms(prec ) = 0.13961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
1.6731 1.0851 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34905.71830554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.37760569
PAW double counting = 22326.25055289 -21646.04657028
entropy T*S EENTRO = 0.01568194
eigenvalues EBANDS = -1620.04122883
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.12747425 eV
energy without entropy = -241.14315619 energy(sigma->0) = -241.13270156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.1160870E+02 (-0.5991359E+00)
number of electron 255.9999880 magnetization 37.7966848
augmentation part -7.4064310 magnetization 29.7862081
Broyden mixing:
rms(total) = 0.10553E+01 rms(broyden)= 0.10552E+01
rms(prec ) = 0.10587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.2084 1.1275 0.7800 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34944.22468267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.56392360
PAW double counting = 24610.66787174 -23930.86187720
entropy T*S EENTRO = 0.01523921
eigenvalues EBANDS = -1586.93143439
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.73616984 eV
energy without entropy = -252.75140905 energy(sigma->0) = -252.74124958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1305132E+02 (-0.3597174E+00)
number of electron 255.9999880 magnetization 30.9994185
augmentation part -7.3670779 magnetization 23.0776146
Broyden mixing:
rms(total) = 0.86925E+00 rms(broyden)= 0.86923E+00
rms(prec ) = 0.87085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.5876 1.0131 1.0131 0.8522 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34986.60671979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.49019931
PAW double counting = 25970.57992523 -25291.08338819
entropy T*S EENTRO = 0.01526624
eigenvalues EBANDS = -1552.21755992
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.78748725 eV
energy without entropy = -265.80275349 energy(sigma->0) = -265.79257599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.2009330E+02 (-0.8700388E+00)
number of electron 255.9999882 magnetization 22.3217994
augmentation part -7.4276265 magnetization 14.7961801
Broyden mixing:
rms(total) = 0.70077E+00 rms(broyden)= 0.70073E+00
rms(prec ) = 0.70451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
3.1756 1.8050 0.9954 0.9954 0.7113 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -35013.20462234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.17028981
PAW double counting = 26643.61490570 -25964.07098969
entropy T*S EENTRO = 0.01956120
eigenvalues EBANDS = -1536.44471810
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.88078356 eV
energy without entropy = -285.90034476 energy(sigma->0) = -285.88730396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2802703E+02 (-0.2174862E+01)
number of electron 255.9999884 magnetization 14.5740486
augmentation part -7.4440557 magnetization 7.9469535
Broyden mixing:
rms(total) = 0.51080E+00 rms(broyden)= 0.51074E+00
rms(prec ) = 0.51999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
4.2557 2.5129 1.0512 1.0512 0.7862 0.7523 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -35000.62842221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.32059179
PAW double counting = 26191.61980093 -25511.37146986
entropy T*S EENTRO = 0.00616449
eigenvalues EBANDS = -1561.88927250
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.90781749 eV
energy without entropy = -313.91398198 energy(sigma->0) = -313.90987232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1732969E+02 (-0.1862892E+01)
number of electron 255.9999883 magnetization 9.4355473
augmentation part -7.3857634 magnetization 3.9902285
Broyden mixing:
rms(total) = 0.32549E+00 rms(broyden)= 0.32536E+00
rms(prec ) = 0.33340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8096
6.5242 2.5662 1.0946 1.0946 1.0253 0.8851 0.6696 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34979.74233696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.67279229
PAW double counting = 25192.38604999 -24511.33373554
entropy T*S EENTRO = 0.00046358
eigenvalues EBANDS = -1589.25552668
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.23750344 eV
energy without entropy = -331.23796702 energy(sigma->0) = -331.23765796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.5400658E+01 (-0.5385593E+00)
number of electron 255.9999882 magnetization 6.8191499
augmentation part -7.3763450 magnetization 2.0808152
Broyden mixing:
rms(total) = 0.18686E+00 rms(broyden)= 0.18676E+00
rms(prec ) = 0.19429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
8.8233 2.4021 1.6179 1.1303 1.1303 0.8105 0.8105 0.6795 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34972.56111764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.58106333
PAW double counting = 24942.73970172 -24261.57036251
entropy T*S EENTRO = 0.00370610
eigenvalues EBANDS = -1597.86594230
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.63816142 eV
energy without entropy = -336.64186752 energy(sigma->0) = -336.63939679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.1673955E+01 (-0.1048917E+00)
number of electron 255.9999882 magnetization 5.6463208
augmentation part -7.4084737 magnetization 1.3827494
Broyden mixing:
rms(total) = 0.11502E+00 rms(broyden)= 0.11498E+00
rms(prec ) = 0.12047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0794
10.3557 2.2630 2.0241 1.0876 1.0876 0.9894 0.9894 0.7024 0.6779 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34961.27147338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.69305093
PAW double counting = 24907.17874986 -24226.03440071
entropy T*S EENTRO = -0.01205120
eigenvalues EBANDS = -1608.90078216
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.31211679 eV
energy without entropy = -338.30006559 energy(sigma->0) = -338.30809973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.3336097E+00 (-0.2085476E-01)
number of electron 255.9999882 magnetization 5.1092939
augmentation part -7.4107082 magnetization 1.2067179
Broyden mixing:
rms(total) = 0.83573E-01 rms(broyden)= 0.83562E-01
rms(prec ) = 0.86676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0597
10.9993 2.1894 2.1894 1.4200 1.0500 1.0500 0.9737 0.7616 0.7616 0.6152
0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34950.64656952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.88705021
PAW double counting = 24779.04356768 -24097.92059687
entropy T*S EENTRO = -0.01747769
eigenvalues EBANDS = -1619.02649018
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.64572649 eV
energy without entropy = -338.62824881 energy(sigma->0) = -338.63990060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1157914E+00 (-0.4781852E-02)
number of electron 255.9999882 magnetization 4.6448117
augmentation part -7.4064834 magnetization 0.9797926
Broyden mixing:
rms(total) = 0.71013E-01 rms(broyden)= 0.71011E-01
rms(prec ) = 0.72898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
11.3032 2.2401 2.2401 1.5874 1.0473 1.0473 1.2407 0.8528 0.8528 0.7062
0.6142 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34946.00039545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.65024891
PAW double counting = 24731.87080281 -24050.80040782
entropy T*S EENTRO = -0.01920319
eigenvalues EBANDS = -1623.49735300
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.76151787 eV
energy without entropy = -338.74231468 energy(sigma->0) = -338.75511681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1045396E+00 (-0.3276899E-02)
number of electron 255.9999882 magnetization 4.1904450
augmentation part -7.4074854 magnetization 0.7675408
Broyden mixing:
rms(total) = 0.62989E-01 rms(broyden)= 0.62988E-01
rms(prec ) = 0.64100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0435
11.5523 2.6360 2.6360 1.7520 1.3134 1.0536 1.0536 0.9968 0.8525 0.7779
0.6868 0.6193 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34941.37127026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.42315547
PAW double counting = 24703.11288323 -24022.06798584
entropy T*S EENTRO = -0.01918564
eigenvalues EBANDS = -1627.97844434
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.86605752 eV
energy without entropy = -338.84687188 energy(sigma->0) = -338.85966230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.1309512E+00 (-0.3581854E-02)
number of electron 255.9999882 magnetization 3.8085696
augmentation part -7.4059064 magnetization 0.6765352
Broyden mixing:
rms(total) = 0.57798E-01 rms(broyden)= 0.57797E-01
rms(prec ) = 0.58198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
11.6962 2.8320 2.8320 1.8889 1.3441 1.0318 1.0318 0.9991 0.9991 0.7794
0.7794 0.6788 0.6132 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34934.75102573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.14387399
PAW double counting = 24667.72641730 -23986.69282498
entropy T*S EENTRO = -0.01645428
eigenvalues EBANDS = -1634.44178492
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.99700875 eV
energy without entropy = -338.98055448 energy(sigma->0) = -338.99152399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.1669196E+00 (-0.2855426E-02)
number of electron 255.9999882 magnetization 2.9533806
augmentation part -7.4017475 magnetization 0.0624544
Broyden mixing:
rms(total) = 0.52380E-01 rms(broyden)= 0.52380E-01
rms(prec ) = 0.52761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1314
12.0239 4.8772 2.4008 2.4008 1.6959 1.0569 1.0569 1.0652 1.0652 0.9241
0.7532 0.7532 0.6124 0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34931.25688701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.91922866
PAW double counting = 24661.41009658 -23980.37756281
entropy T*S EENTRO = -0.01387447
eigenvalues EBANDS = -1637.87971914
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.16392832 eV
energy without entropy = -339.15005385 energy(sigma->0) = -339.15930349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.3436892E+00 (-0.1009191E-01)
number of electron 255.9999882 magnetization 2.4104958
augmentation part -7.4041179 magnetization 0.0789253
Broyden mixing:
rms(total) = 0.43597E-01 rms(broyden)= 0.43594E-01
rms(prec ) = 0.44325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1533
12.3025 6.2977 2.4017 2.1483 2.1483 1.0419 1.0419 1.0087 1.0087 0.8750
0.8750 0.7521 0.6879 0.6360 0.6360 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34923.34564974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.51661306
PAW double counting = 24676.22632135 -23995.18089508
entropy T*S EENTRO = -0.00475138
eigenvalues EBANDS = -1645.75404564
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.50761756 eV
energy without entropy = -339.50286618 energy(sigma->0) = -339.50603377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.2086633E+00 (-0.4985432E-02)
number of electron 255.9999882 magnetization 1.9130563
augmentation part -7.4081243 magnetization -0.0679215
Broyden mixing:
rms(total) = 0.35515E-01 rms(broyden)= 0.35514E-01
rms(prec ) = 0.36509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2157
12.7968 7.7580 2.3346 2.3346 2.2521 1.0713 1.0713 1.0396 1.0396 1.0226
0.9464 0.7710 0.7710 0.6381 0.6210 0.6210 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34919.71922901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.29600639
PAW double counting = 24698.96624496 -24017.92564666
entropy T*S EENTRO = -0.00174700
eigenvalues EBANDS = -1649.36669946
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.71628091 eV
energy without entropy = -339.71453391 energy(sigma->0) = -339.71569858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1990551E+00 (-0.5187446E-02)
number of electron 255.9999882 magnetization 1.5006278
augmentation part -7.4106602 magnetization -0.1534925
Broyden mixing:
rms(total) = 0.26088E-01 rms(broyden)= 0.26083E-01
rms(prec ) = 0.27040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2863
13.7911 9.1675 2.5583 2.5583 1.8652 1.1098 1.1098 0.9997 0.9997 1.1137
1.1137 0.8044 0.8044 0.6848 0.6608 0.6125 0.6125 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.00597668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04968716
PAW double counting = 24677.58729628 -23996.52997914
entropy T*S EENTRO = 0.00070734
eigenvalues EBANDS = -1653.05186087
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.91533604 eV
energy without entropy = -339.91604338 energy(sigma->0) = -339.91557182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1596608E+00 (-0.4013606E-02)
number of electron 255.9999882 magnetization 1.3458582
augmentation part -7.4069916 magnetization -0.0313050
Broyden mixing:
rms(total) = 0.22461E-01 rms(broyden)= 0.22459E-01
rms(prec ) = 0.23529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2717
14.2336 9.4921 2.5713 2.5713 1.7542 1.1156 1.1156 1.2495 1.2495 1.0260
1.0260 0.9227 0.9227 0.7381 0.7381 0.6373 0.6373 0.6173 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34913.94435621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.87763212
PAW double counting = 24648.86639763 -23967.79131167
entropy T*S EENTRO = 0.00057612
eigenvalues EBANDS = -1655.11872474
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.07499687 eV
energy without entropy = -340.07557299 energy(sigma->0) = -340.07518891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.7661601E-01 (-0.1775822E-02)
number of electron 255.9999882 magnetization 1.1923936
augmentation part -7.4052338 magnetization -0.0705243
Broyden mixing:
rms(total) = 0.17727E-01 rms(broyden)= 0.17725E-01
rms(prec ) = 0.18411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2505
14.5803 9.5867 2.5484 2.5484 1.8193 1.5154 1.5154 1.1546 1.1546 1.0027
1.0027 1.0957 0.7970 0.7970 0.7939 0.6605 0.6246 0.6246 0.6072 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34914.31238684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.85718264
PAW double counting = 24642.17707076 -23961.10942794
entropy T*S EENTRO = 0.00062178
eigenvalues EBANDS = -1654.79946313
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.15161288 eV
energy without entropy = -340.15223465 energy(sigma->0) = -340.15182013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4526960E-01 (-0.2135892E-02)
number of electron 255.9999882 magnetization 1.0971183
augmentation part -7.4049154 magnetization -0.0580431
Broyden mixing:
rms(total) = 0.15804E-01 rms(broyden)= 0.15801E-01
rms(prec ) = 0.16417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3691
15.7030 9.9908 2.9449 2.9449 2.5793 1.9055 1.9055 1.0393 1.0393 1.0500
1.0500 1.0461 1.0461 0.8077 0.8077 0.6959 0.6959 0.6776 0.6424 0.6174
0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34914.59927754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.84183716
PAW double counting = 24632.62921630 -23951.56355157
entropy T*S EENTRO = 0.00064955
eigenvalues EBANDS = -1654.54054625
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.19688248 eV
energy without entropy = -340.19753202 energy(sigma->0) = -340.19709899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.1959032E-01 (-0.1597299E-02)
number of electron 255.9999882 magnetization 1.0465191
augmentation part -7.4040332 magnetization -0.0429978
Broyden mixing:
rms(total) = 0.10673E-01 rms(broyden)= 0.10672E-01
rms(prec ) = 0.11125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5048
18.5337 10.5303 3.2386 3.2386 2.8813 1.9249 1.9249 1.1010 1.1010 1.1662
1.1662 1.0329 1.0329 0.8210 0.8210 0.7390 0.7390 0.6633 0.6633 0.6198
0.6198 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.00061535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.86287075
PAW double counting = 24633.23031897 -23952.16636653
entropy T*S EENTRO = 0.00106337
eigenvalues EBANDS = -1654.17853388
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.21647280 eV
energy without entropy = -340.21753617 energy(sigma->0) = -340.21682725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.6862139E-02 (-0.8195460E-03)
number of electron 255.9999882 magnetization 1.0192844
augmentation part -7.4032906 magnetization -0.0365857
Broyden mixing:
rms(total) = 0.90936E-02 rms(broyden)= 0.90905E-02
rms(prec ) = 0.93822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5205
19.6423 10.6314 3.5922 3.5922 2.7928 2.0782 2.0782 1.0434 1.0434 1.0407
1.0407 1.1194 1.1194 0.9667 0.8002 0.8002 0.7551 0.7551 0.6496 0.6496
0.6156 0.6156 0.5506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.52881529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.88262933
PAW double counting = 24639.53289613 -23958.47046175
entropy T*S EENTRO = 0.00182053
eigenvalues EBANDS = -1653.67619377
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.22333494 eV
energy without entropy = -340.22515547 energy(sigma->0) = -340.22394178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3081650E-02 (-0.3145576E-03)
number of electron 255.9999882 magnetization 1.0053716
augmentation part -7.4038126 magnetization -0.0283590
Broyden mixing:
rms(total) = 0.73515E-02 rms(broyden)= 0.73509E-02
rms(prec ) = 0.75598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5139
20.3438 10.7360 3.8708 3.8708 2.6174 2.1459 2.1459 1.0550 1.0550 1.1539
1.1539 1.0594 1.0594 0.9741 0.9741 0.8013 0.8013 0.7777 0.6440 0.6440
0.6715 0.6168 0.6168 0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.67111242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.89459049
PAW double counting = 24648.09331032 -23967.03286750
entropy T*S EENTRO = 0.00289031
eigenvalues EBANDS = -1653.54801765
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.22641659 eV
energy without entropy = -340.22930690 energy(sigma->0) = -340.22738002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1804060E-02 (-0.1806460E-03)
number of electron 255.9999882 magnetization 0.9945170
augmentation part -7.4038489 magnetization -0.0223226
Broyden mixing:
rms(total) = 0.63652E-02 rms(broyden)= 0.63643E-02
rms(prec ) = 0.64818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4988
20.5673 10.7564 4.2748 4.2748 2.4820 2.4820 1.5341 1.3840 1.3840 1.0599
1.0599 1.1856 1.1856 1.0244 1.0244 0.7995 0.7995 0.7169 0.7169 0.6869
0.6869 0.6191 0.6191 0.5960 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.77012225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.89676583
PAW double counting = 24648.84555362 -23967.78428198
entropy T*S EENTRO = 0.00366833
eigenvalues EBANDS = -1653.45459406
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.22822065 eV
energy without entropy = -340.23188898 energy(sigma->0) = -340.22944343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.9785158E-03 (-0.9298441E-04)
number of electron 255.9999882 magnetization 0.9633309
augmentation part -7.4033604 magnetization -0.0390350
Broyden mixing:
rms(total) = 0.59951E-02 rms(broyden)= 0.59947E-02
rms(prec ) = 0.61103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5692
21.4874 10.8154 5.0955 5.0955 2.5636 2.5636 1.7548 1.7548 1.5896 1.0616
1.0616 1.0346 1.0346 1.0422 1.0422 0.8590 0.8590 0.8862 0.7266 0.7266
0.6515 0.6515 0.6656 0.6129 0.6175 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.76236882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.89634355
PAW double counting = 24646.11534780 -23965.05368511
entropy T*S EENTRO = 0.00432067
eigenvalues EBANDS = -1653.46394712
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.22919916 eV
energy without entropy = -340.23351984 energy(sigma->0) = -340.23063939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1332865E-02 (-0.2744669E-03)
number of electron 255.9999882 magnetization 0.9306416
augmentation part -7.4030014 magnetization -0.0404995
Broyden mixing:
rms(total) = 0.52894E-02 rms(broyden)= 0.52890E-02
rms(prec ) = 0.53703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5875
22.2159 10.8443 5.6341 5.6341 2.5794 2.5794 2.0637 1.7663 1.7663 1.0574
1.0574 1.0582 1.0582 1.0079 1.0079 0.9539 0.8661 0.8661 0.7773 0.7773
0.6699 0.6699 0.6684 0.6261 0.6129 0.5482 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34915.88371368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.90326841
PAW double counting = 24647.04685077 -23965.98641803
entropy T*S EENTRO = 0.00533086
eigenvalues EBANDS = -1653.35064022
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23053203 eV
energy without entropy = -340.23586289 energy(sigma->0) = -340.23230898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.1048822E-02 (-0.3002409E-03)
number of electron 255.9999882 magnetization 0.8852860
augmentation part -7.4030757 magnetization -0.0554299
Broyden mixing:
rms(total) = 0.42720E-02 rms(broyden)= 0.42715E-02
rms(prec ) = 0.43745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6565
24.0516 10.9614 5.8823 5.8823 3.0073 2.5530 2.5530 1.9344 1.9344 1.0446
1.0446 1.0869 1.0869 1.0054 1.0054 1.1003 0.8431 0.8431 0.7855 0.7855
0.6829 0.6829 0.6453 0.6453 0.5462 0.6071 0.5906 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.08093390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.91370794
PAW double counting = 24650.27813708 -23969.21880252
entropy T*S EENTRO = 0.00629088
eigenvalues EBANDS = -1653.16477020
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23158085 eV
energy without entropy = -340.23787173 energy(sigma->0) = -340.23367781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.8943819E-03 (-0.4417642E-03)
number of electron 255.9999882 magnetization 0.8973699
augmentation part -7.4031280 magnetization -0.0068807
Broyden mixing:
rms(total) = 0.28136E-02 rms(broyden)= 0.28126E-02
rms(prec ) = 0.29585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5848
23.8844 11.0354 5.6135 4.3032 4.3032 2.6288 2.6288 1.8555 1.8555 1.0470
1.0470 1.2553 1.0870 1.0870 0.9704 0.9704 0.9708 0.9708 0.8219 0.8219
0.7763 0.7763 0.6571 0.6571 0.6286 0.6181 0.5973 0.5554 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.29382089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92883640
PAW double counting = 24653.53959145 -23972.48125879
entropy T*S EENTRO = 0.00737156
eigenvalues EBANDS = -1652.96798484
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23247523 eV
energy without entropy = -340.23984679 energy(sigma->0) = -340.23493242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.2907313E-03 (-0.3876261E-04)
number of electron 255.9999882 magnetization 0.8836239
augmentation part -7.4030585 magnetization -0.0261091
Broyden mixing:
rms(total) = 0.25466E-02 rms(broyden)= 0.25464E-02
rms(prec ) = 0.25887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5463
24.2360 11.0489 4.9510 4.6951 4.6951 2.6317 2.6317 1.8474 1.8474 1.4353
1.0455 1.0455 1.1116 1.1116 0.9912 0.9912 1.0149 1.0149 0.8445 0.8445
0.7647 0.7647 0.6666 0.6666 0.6765 0.6367 0.6078 0.6078 0.5439 0.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.47953579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93369928
PAW double counting = 24651.91361046 -23970.85569089
entropy T*S EENTRO = 0.00749698
eigenvalues EBANDS = -1652.78713587
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23276596 eV
energy without entropy = -340.24026294 energy(sigma->0) = -340.23526496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.1422529E-03 (-0.2501751E-04)
number of electron 255.9999882 magnetization 0.8806778
augmentation part -7.4028261 magnetization -0.0196877
Broyden mixing:
rms(total) = 0.13497E-02 rms(broyden)= 0.13494E-02
rms(prec ) = 0.13823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5264
24.6999 11.0947 5.0999 5.0999 4.1768 2.7078 2.7078 2.0000 2.0000 1.3692
1.3692 1.0420 1.0420 1.1031 1.1031 0.9807 0.9807 0.8577 0.8577 0.8900
0.8900 0.7250 0.7250 0.6757 0.6757 0.6233 0.6233 0.6106 0.6106 0.5446
0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.46440627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93326862
PAW double counting = 24651.32759814 -23970.26947525
entropy T*S EENTRO = 0.00758677
eigenvalues EBANDS = -1652.80227010
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23290822 eV
energy without entropy = -340.24049499 energy(sigma->0) = -340.23543714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.4303003E-04 (-0.6573061E-05)
number of electron 255.9999882 magnetization 0.8817999
augmentation part -7.4027873 magnetization -0.0156612
Broyden mixing:
rms(total) = 0.10295E-02 rms(broyden)= 0.10294E-02
rms(prec ) = 0.10642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5151
24.7604 11.0994 5.4624 4.7946 4.7946 2.7578 2.7578 2.1318 2.1318 1.5256
1.0440 1.0440 1.2633 1.1061 1.1061 0.9945 0.9945 0.9901 0.9901 0.8460
0.8460 0.7893 0.7893 0.6962 0.6962 0.6370 0.6370 0.5447 0.6091 0.6091
0.6042 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.48584391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93403665
PAW double counting = 24651.97879581 -23970.92076698
entropy T*S EENTRO = 0.00759283
eigenvalues EBANDS = -1652.78155551
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23295125 eV
energy without entropy = -340.24054407 energy(sigma->0) = -340.23548219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.6421544E-04 (-0.3704708E-05)
number of electron 255.9999882 magnetization 0.8718055
augmentation part -7.4027540 magnetization -0.0264283
Broyden mixing:
rms(total) = 0.64360E-03 rms(broyden)= 0.64355E-03
rms(prec ) = 0.66872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4945
25.0696 11.1104 5.2633 5.2633 4.5547 2.8254 2.8254 2.1426 2.1426 1.5778
1.5778 1.0458 1.0458 1.1239 1.1239 0.9938 0.9938 0.9225 0.9225 1.0333
0.9879 0.7888 0.7888 0.7219 0.7219 0.6782 0.5451 0.6205 0.6205 0.6228
0.6228 0.6066 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.53561310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93414758
PAW double counting = 24652.56790961 -23971.50964798
entropy T*S EENTRO = 0.00749145
eigenvalues EBANDS = -1652.73209289
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23301546 eV
energy without entropy = -340.24050691 energy(sigma->0) = -340.23551261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.1012853E-03 (-0.4265952E-05)
number of electron 255.9999882 magnetization 0.8707353
augmentation part -7.4027611 magnetization -0.0211132
Broyden mixing:
rms(total) = 0.48221E-03 rms(broyden)= 0.48199E-03
rms(prec ) = 0.50148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4558
25.0708 11.1084 5.2708 5.2708 4.6292 2.7584 2.7584 2.6485 1.7969 1.7969
1.7959 1.0442 1.0442 1.1094 1.1094 1.1457 0.9951 0.9951 0.9270 0.9270
0.8565 0.8565 0.6951 0.6951 0.7465 0.7465 0.6188 0.6188 0.5451 0.6280
0.6280 0.6107 0.6105 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.53480813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93449614
PAW double counting = 24652.89605902 -23971.83768532
entropy T*S EENTRO = 0.00745457
eigenvalues EBANDS = -1652.73342290
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23311675 eV
energy without entropy = -340.24057132 energy(sigma->0) = -340.23560160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3718713E-04 (-0.5326180E-06)
number of electron 255.9999882 magnetization 0.8693286
augmentation part -7.4027669 magnetization -0.0216549
Broyden mixing:
rms(total) = 0.38998E-03 rms(broyden)= 0.38994E-03
rms(prec ) = 0.40568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4437
25.0870 11.0994 5.6117 5.6117 3.7331 3.7331 2.7352 2.7352 1.9383 1.9383
1.6544 1.0471 1.0471 1.1115 1.1115 1.1771 1.0493 1.0493 0.9875 0.9875
0.8674 0.8674 0.7736 0.7736 0.6893 0.6893 0.6820 0.6820 0.6226 0.6226
0.5451 0.6143 0.6143 0.6023 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.54572617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93467594
PAW double counting = 24652.82990212 -23971.77165463
entropy T*S EENTRO = 0.00739856
eigenvalues EBANDS = -1652.72253962
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23315393 eV
energy without entropy = -340.24055249 energy(sigma->0) = -340.23562012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.4349547E-04 (-0.5049432E-06)
number of electron 255.9999882 magnetization 0.8687575
augmentation part -7.4027773 magnetization -0.0209985
Broyden mixing:
rms(total) = 0.25779E-03 rms(broyden)= 0.25775E-03
rms(prec ) = 0.26608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4271
25.1042 11.1011 5.9015 5.9015 3.7895 3.7895 2.8085 2.8085 2.0256 2.0256
1.6547 1.0479 1.0479 1.1621 1.1621 1.1800 1.0029 1.0029 1.0301 1.0301
0.8668 0.8668 0.8099 0.8099 0.7005 0.7005 0.6792 0.6792 0.6425 0.6425
0.6400 0.6124 0.5988 0.5443 0.5687 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.55975438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93476107
PAW double counting = 24652.63875915 -23971.58062470
entropy T*S EENTRO = 0.00732156
eigenvalues EBANDS = -1652.70845000
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23319743 eV
energy without entropy = -340.24051899 energy(sigma->0) = -340.23563795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.2091332E-04 (-0.2747652E-06)
number of electron 255.9999882 magnetization 0.8678853
augmentation part -7.4027744 magnetization -0.0213930
Broyden mixing:
rms(total) = 0.19470E-03 rms(broyden)= 0.19465E-03
rms(prec ) = 0.20194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4085
25.1383 11.1080 6.1040 6.1040 3.7157 3.7157 3.0016 3.0016 1.9978 1.9978
1.6285 1.3584 1.0466 1.0466 1.0779 1.0779 1.0135 1.0135 1.0834 1.0834
0.9380 0.9380 0.9454 0.7867 0.7867 0.7153 0.7153 0.6687 0.6687 0.6111
0.6111 0.5458 0.6185 0.6185 0.5965 0.5965 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.56153440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93460316
PAW double counting = 24652.51984802 -23971.46171823
entropy T*S EENTRO = 0.00727128
eigenvalues EBANDS = -1652.70647804
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23321834 eV
energy without entropy = -340.24048962 energy(sigma->0) = -340.23564210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1279125E-04 (-0.1707775E-06)
number of electron 255.9999882 magnetization 0.8665513
augmentation part -7.4027794 magnetization -0.0220235
Broyden mixing:
rms(total) = 0.15733E-03 rms(broyden)= 0.15730E-03
rms(prec ) = 0.16389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4075
25.2195 11.1225 6.1827 6.1827 4.1260 4.1260 2.8426 2.8426 2.4283 1.9243
1.9243 1.0482 1.0482 1.3428 1.1150 1.1150 1.0510 1.0510 1.0753 1.0753
0.9653 0.9653 0.9092 0.8414 0.8414 0.6937 0.6937 0.7213 0.7213 0.6397
0.6397 0.6456 0.6201 0.6201 0.5901 0.5452 0.5508 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.56796271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93465545
PAW double counting = 24652.58830430 -23971.53017318
entropy T*S EENTRO = 0.00723406
eigenvalues EBANDS = -1652.70007893
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23323113 eV
energy without entropy = -340.24046519 energy(sigma->0) = -340.23564249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.7139030E-05 (-0.1719318E-06)
number of electron 255.9999882 magnetization 0.8665513
augmentation part -7.4027794 magnetization -0.0220235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25788.66285433
-Hartree energ DENC = -34916.57422091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93477058
PAW double counting = 24652.73373094 -23971.67558886
entropy T*S EENTRO = 0.00720708
eigenvalues EBANDS = -1652.69392697
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.23323827 eV
energy without entropy = -340.24044535 energy(sigma->0) = -340.23564063
--------------------------------------------------------------------------------------------------------
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)
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16 -89.1572 17 -89.2581 18 -89.0245 19 -89.0801 20 -89.1637
21 -89.5352 22 -89.2045 23 -89.5503 24 -89.2570 25 -88.9846
26 -89.0878 27 -89.1143 28 -89.0894 29 -89.1388 30 -89.0261
31 -89.4909 32 -89.0353 33 -89.3004 34 -89.1497 35 -89.3582
36 -89.1967 37 -89.0659 38 -89.1728 39 -90.9158 40 -91.1077
41 -76.9295 42 -76.6739 43 -76.0927 44 -75.8537 45 -75.9073
46 -76.9880 47 -76.3669 48 -76.9428 49 -54.6398 50 -53.5250
51 -37.3551 52 -38.1187 53 -36.9656 54 -38.2393 55 -36.6088
56 -36.9479 57 -40.0487 58 -39.4819 59 -39.6858 60 -40.7393
61 -39.9727 62 -40.7604 63 -96.3630 64 -96.7129 65 -96.3410
66 -96.3431
E-fermi : 0.0982 XC(G=0): -5.3639 alpha+bet : -5.4570
spin component 1
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soft charge-density along one line, spin component 1
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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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------------------------ 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 30074.90882-34431.56042 30145.27298 51.45082 140.50218 -37.36101
Hartree 32736.73039-30393.92484 32573.77812 36.21300 51.95185 -45.30263
E(xc) -917.95578 -916.95517 -916.40257 0.01714 0.44110 0.17413
Local -66295.04582 61415.95832-66128.54819 -84.70289 -174.20912 93.64870
n-local 1648.12059 1621.43726 1631.23220 0.13983 0.70973 -0.58086
augment -258.40769 -259.94562 -260.70278 0.22826 -0.59295 0.18473
Kinetic 2930.89919 2870.36723 2872.56505 -3.15304 -19.91946 -9.22862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.0203121 -7.8526269 3.9654249 0.1931226 -1.1166743 1.5344433
in kB 4.5860161 -5.9817950 3.0206910 0.1471125 -0.8506347 1.1688732
external PRESSURE = 0.5416373 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.121E+03 -.725E+03 -.498E+02 0.123E+03 0.726E+03 0.512E+02 -.284E+01 -.763E+00 -.143E+01 0.190E-05 0.145E-03 0.538E-04
-----------------------------------------------------------------------------------------------
-.490E+02 0.664E+02 -.471E+02 -.142E-13 -.227E-11 0.924E-13 0.491E+02 -.665E+02 0.471E+02 -.129E-03 0.629E-02 -.497E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.03667 11.58080 0.85498 0.027011 -0.000985 -0.003953
7.61674 13.50024 4.93602 -0.008228 -0.000004 -0.002464
1.83541 11.58491 2.32601 0.004727 0.002497 0.032877
1.83780 13.60249 3.56674 -0.011405 -0.019491 -0.007201
7.58633 5.81454 4.84515 0.037870 0.081484 -0.122772
1.83900 5.81454 3.59902 0.255796 -0.166370 0.125009
7.58633 7.66126 0.84205 0.100133 -0.096795 -0.693292
1.83900 7.66126 2.18349 -0.195082 0.171855 -0.153612
7.58633 9.59881 4.89098 0.172403 -0.226475 0.035920
1.83900 9.59881 3.55318 0.053438 -0.327377 0.057055
7.64879 11.53370 6.21331 0.003312 0.018088 -0.018559
7.61717 13.61700 10.36757 -0.004285 -0.005105 0.008654
1.86758 11.61927 7.64935 0.001867 -0.008718 0.010245
1.81089 13.63211 8.97734 0.004350 -0.102785 0.046034
1.83900 5.81454 9.01765 -0.748581 -0.174276 -0.003034
7.58633 7.66126 6.26068 -0.008119 -0.076558 0.060320
1.83900 7.66126 7.60212 0.516598 0.261686 -0.040210
7.58633 9.59881 10.30961 0.451592 -0.220421 0.581206
1.83900 9.59881 8.97181 0.047148 0.116481 -0.341339
3.65689 11.54084 0.88543 -0.015389 0.000419 -0.020850
3.79797 13.58853 4.84231 -0.042032 -0.174912 -0.101587
5.69053 11.53808 2.21446 -0.013865 -0.008709 0.024620
5.73415 13.47240 3.53388 0.006215 -0.015147 0.013816
3.75478 5.81454 4.84515 0.013877 0.430574 0.421009
5.67055 5.81454 3.59902 -0.257411 -0.193405 0.113099
3.75478 7.66126 0.84205 -0.074743 -0.067333 0.121981
5.67055 7.66126 2.18349 0.198227 0.164313 -0.135206
3.75478 9.59881 4.89098 -0.161857 -0.297456 0.495836
5.67055 9.59881 3.55318 -0.076315 -0.082079 -0.033348
3.71069 11.60317 6.14962 -0.012633 -0.020588 -0.024095
3.65690 13.58187 10.41632 -0.008391 0.001396 0.010502
5.65577 11.49248 7.40327 0.008107 0.012955 0.005564
5.63907 13.09498 9.19439 -0.008264 0.034955 -0.016791
3.75478 5.81454 10.26378 0.051373 0.521062 -0.218223
5.67055 5.81454 9.01765 0.664998 -0.008797 0.145324
5.67055 7.66126 7.60212 -0.441567 -0.056767 -0.079354
3.75478 9.59881 10.30961 -0.412862 -0.360214 0.273974
5.67055 9.59881 8.97181 -0.119320 0.386429 -0.631064
1.94299 16.70454 8.15581 0.107943 -0.084128 0.052583
3.87181 16.66824 5.64487 -0.537508 -0.102803 0.267739
1.73345 15.06554 8.05355 0.003466 0.140240 -0.055533
3.91495 15.03406 5.68747 -0.178900 0.479992 0.318786
7.45835 14.80725 5.96640 0.014317 0.041938 0.023662
1.65483 14.97562 2.65481 0.037075 0.041922 -0.011511
7.63376 15.05723 0.34087 -0.024689 0.036249 0.029076
5.75367 14.81767 2.44804 0.026879 0.103135 0.025321
3.62675 14.86044 0.66852 -0.011469 0.007545 0.009014
5.61014 11.53986 9.96232 0.009342 0.026274 0.001406
2.23947 17.34472 6.43190 0.088940 -0.103038 -0.518159
3.80013 20.77788 5.30025 2.088441 -1.085598 -0.526277
2.73961 20.74073 5.15740 -0.818877 0.657816 -0.235779
1.30206 17.08231 5.86310 0.780113 -0.048361 0.036483
4.36826 21.70965 5.10605 -0.851679 0.044840 0.016305
2.24677 18.45312 6.48046 0.219199 -0.234319 -0.025454
4.25322 20.02954 4.56252 -0.461064 0.605120 1.009631
4.03021 20.47685 6.33826 0.030970 -0.116159 -0.250077
0.45296 14.86136 6.69677 -0.014934 -0.021512 -0.020309
2.25089 15.08243 1.87133 -0.006869 -0.004435 0.011898
7.12061 15.09524 1.18181 0.016902 -0.014909 -0.029764
5.57390 15.67996 2.89609 0.012318 -0.131520 -0.035567
4.42486 14.88984 1.26135 0.007225 -0.008283 0.006359
5.72772 11.56200 0.12039 -0.015084 0.007532 -0.015790
3.52330 17.17354 9.36116 0.029604 -0.008770 0.091156
4.15218 17.23678 3.65762 -0.270742 0.201902 -0.024570
0.29993 17.58943 8.99849 0.017799 -0.005121 -0.092726
5.55561 17.38682 6.56235 -0.297407 0.081023 0.006007
-----------------------------------------------------------------------------------
total drift: 0.047249 -0.045799 -0.075605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -340.2332382725 eV
energy without entropy= -340.2404453520 energy(sigma->0) = -340.23564063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.738 0.903 0.060 1.701
2 0.709 0.937 0.160 1.806
3 0.728 0.950 0.063 1.741
4 0.709 0.939 0.166 1.815
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 0.926 0.062 1.719
10 0.731 0.921 0.066 1.718
11 0.726 0.944 0.062 1.732
12 0.715 0.924 0.166 1.805
13 0.726 0.903 0.055 1.684
14 0.710 0.909 0.142 1.760
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 0.738 0.901 0.064 1.703
19 0.732 0.907 0.062 1.701
20 0.736 0.900 0.062 1.698
21 0.711 0.912 0.155 1.779
22 0.728 0.922 0.060 1.710
23 0.714 0.921 0.134 1.769
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 0.759 0.842 0.047 1.648
29 0.731 0.915 0.065 1.711
30 0.725 0.927 0.062 1.713
31 0.718 0.905 0.151 1.774
32 0.744 0.904 0.060 1.707
33 0.742 0.894 0.118 1.755
34 0.764 0.871 0.049 1.684
35 0.827 0.731 0.034 1.592
36 0.783 0.811 0.048 1.642
37 0.738 0.910 0.063 1.710
38 0.733 0.869 0.086 1.687
39 0.663 0.889 0.293 1.845
40 0.658 0.864 0.281 1.803
41 1.241 2.942 0.005 4.189
42 1.239 2.957 0.005 4.201
43 1.249 2.930 0.010 4.190
44 1.249 2.933 0.010 4.192
45 1.249 2.935 0.010 4.195
46 1.247 2.928 0.009 4.184
47 1.248 2.932 0.010 4.190
48 1.274 2.925 0.012 4.212
49 0.669 1.457 0.013 2.138
50 0.670 1.503 0.020 2.193
51 0.169 0.002 0.000 0.171
52 0.152 0.002 0.000 0.154
53 0.161 0.002 0.000 0.163
54 0.157 0.002 0.000 0.159
55 0.155 0.002 0.000 0.157
56 0.163 0.002 0.000 0.165
57 0.148 0.006 0.000 0.154
58 0.144 0.006 0.000 0.150
59 0.145 0.006 0.000 0.152
60 0.147 0.006 0.000 0.153
61 0.143 0.006 0.000 0.149
62 0.148 0.006 0.000 0.155
63 1.330 2.844 0.018 4.191
64 1.328 2.843 0.016 4.187
65 1.330 2.840 0.017 4.187
66 1.331 2.839 0.018 4.188
--------------------------------------------------
tot 48.06 73.29 3.66 125.02
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 -0.094 0.006 -0.102
6 0.014 0.103 -0.001 0.115
7 0.002 0.007 0.001 0.009
8 0.000 0.001 0.003 0.004
9 -0.002 -0.006 -0.001 -0.009
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 0.041 -0.001 0.045
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 0.005 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 0.101 -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 -0.032
29 0.002 0.005 -0.000 0.007
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 -0.009 -0.065 0.002 -0.072
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 1331697. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6123. 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): 2611.472
User time (sec): 2607.245
System time (sec): 4.228
Elapsed time (sec): 2611.318
Maximum memory used (kb): 2291924.
Average memory used (kb): N/A
Minor page faults: 233902
Major page faults: 0
Voluntary context switches: 26670