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 2024.09.11 23:51:25
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 = 1
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
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 0.009 0.459 0.074- 3 2.32 18 2.40 12 2.40 22 2.42
2 0.004 0.536 0.447- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.245 0.461 0.207- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.249 0.541 0.321- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.995 0.233 0.440- 6 2.29 25 2.29 16 2.33
6 0.245 0.233 0.325- 5 2.29 24 2.29 8 2.33
7 0.995 0.306 0.070- 8 2.34 27 2.34 18 2.37
8 0.245 0.306 0.194- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.995 0.383 0.444- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.245 0.383 0.320- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.005 0.459 0.566- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.001 0.539 0.953- 45 1.65 14 2.31 33 2.36 1 2.40
13 0.250 0.464 0.699- 11 2.37 30 2.38 14 2.43 19 2.43
14 0.240 0.544 0.823- 41 1.71 12 2.31 31 2.34 13 2.43
15 0.245 0.233 0.825- 34 2.29 17 2.33
16 0.995 0.306 0.570- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.245 0.306 0.694- 15 2.33 16 2.34 19 2.37
18 0.995 0.383 0.944- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.245 0.383 0.820- 18 2.34 37 2.34 17 2.37 13 2.43
20 0.482 0.460 0.073- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.503 0.541 0.439- 42 1.68 4 2.33 23 2.34 30 2.39
22 0.746 0.459 0.197- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.756 0.535 0.319- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.495 0.233 0.440- 6 2.29 25 2.29
25 0.745 0.233 0.325- 5 2.29 24 2.29 27 2.33
26 0.495 0.306 0.070- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.745 0.306 0.194- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.495 0.383 0.444- 10 2.34 29 2.34 30 2.38
29 0.745 0.383 0.320- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.491 0.462 0.561- 32 2.32 13 2.38 28 2.38 21 2.39
31 0.484 0.541 0.953- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.745 0.458 0.676- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.742 0.521 0.842- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.495 0.233 0.940- 15 2.29 35 2.29 26 2.33
35 0.745 0.233 0.825- 34 2.29 36 2.33
36 0.745 0.306 0.694- 35 2.33 16 2.34 38 2.37
37 0.495 0.383 0.944- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.745 0.383 0.820- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.218 0.667 0.768- 41 1.65 49 1.81 65 2.03 63 2.04
40 0.566 0.659 0.523- 42 1.57 66 1.90 64 1.98
41 0.215 0.602 0.749- 39 1.65 14 1.71
42 0.511 0.600 0.508- 40 1.57 21 1.68
43 0.985 0.587 0.544- 57 0.98 2 1.67
44 0.231 0.597 0.241- 58 0.99 4 1.66
45 0.006 0.594 0.034- 59 0.98 12 1.65
46 0.754 0.588 0.217- 60 0.99 23 1.73
47 0.480 0.592 0.052- 61 1.00 31 1.68
48 0.731 0.459 0.912- 62 1.00 33 1.74 38 2.18
49 0.205 0.698 0.618- 52 1.08 54 1.09 39 1.81
50 0.513 0.772 0.518- 56 0.97 55 1.04 53 1.05
51 0.263 0.754 0.517-
52 0.073 0.692 0.587- 49 1.08
53 0.595 0.805 0.500- 50 1.05
54 0.228 0.740 0.623- 49 1.09
55 0.484 0.759 0.430- 50 1.04
56 0.480 0.769 0.604- 50 0.97
57 0.070 0.590 0.612- 43 0.98
58 0.301 0.600 0.165- 44 0.99
59 0.929 0.596 0.106- 45 0.98
60 0.749 0.622 0.260- 46 0.99
61 0.582 0.593 0.108- 47 1.00
62 0.755 0.460 0.003- 48 1.00
63 0.434 0.690 0.863- 39 2.04
64 0.683 0.679 0.367- 40 1.98
65 0.017 0.695 0.871- 39 2.03
66 0.729 0.665 0.655- 40 1.90
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 .
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)
0.008684030 0.459366390 0.073627620
0.003525690 0.536357360 0.447033040
0.245123200 0.461350060 0.207023550
0.248687760 0.541320330 0.320857060
0.995101990 0.233432790 0.439625380
0.245101990 0.233432790 0.324639980
0.995101990 0.306350150 0.070242520
0.245101990 0.306350150 0.194022840
0.995101990 0.382854280 0.443854970
0.245101990 0.382854280 0.320410390
0.005139670 0.459066330 0.565968940
0.000675790 0.538783970 0.952647230
0.249927200 0.463671170 0.699101660
0.239524390 0.543609260 0.823268420
0.245101990 0.233432790 0.824639980
0.995101990 0.306350150 0.570242520
0.245101990 0.306350150 0.694022840
0.995101990 0.382854280 0.943854970
0.245101990 0.382854280 0.820410390
0.481549840 0.460047840 0.073005540
0.502876440 0.540695630 0.439076730
0.745520830 0.458947940 0.196883650
0.755519840 0.535119970 0.318921800
0.495101990 0.233432790 0.439625380
0.745101990 0.233432790 0.324639980
0.495101990 0.306350150 0.070242520
0.745101990 0.306350150 0.194022840
0.495101990 0.382854280 0.443854970
0.745101990 0.382854280 0.320410390
0.490780680 0.462361530 0.560935340
0.483537950 0.541335770 0.953026580
0.745097620 0.457733350 0.675971070
0.742416410 0.520822000 0.841656020
0.495101990 0.233432790 0.939625380
0.745101990 0.233432790 0.824639980
0.745101990 0.306350150 0.694022840
0.495101990 0.382854280 0.943854970
0.745101990 0.382854280 0.820410390
0.218163040 0.667118030 0.768393210
0.566429810 0.659246400 0.522857720
0.214817900 0.602486560 0.748833930
0.511411320 0.599868370 0.507892290
0.985493230 0.587252740 0.543830600
0.230871670 0.596886620 0.241297890
0.006354330 0.593750890 0.033770670
0.754236130 0.587548480 0.216864470
0.480031910 0.592343960 0.051756080
0.730975330 0.459357880 0.912477540
0.204778630 0.697571780 0.617880260
0.512543290 0.772428600 0.517594400
0.263243680 0.753661030 0.516733020
0.072586710 0.692013280 0.587186050
0.594543960 0.805021960 0.500197100
0.227836750 0.740088570 0.622978120
0.483717100 0.759031440 0.429569870
0.479931610 0.768796000 0.603527790
0.070023160 0.590088690 0.611849740
0.300709300 0.600455240 0.165223320
0.929213310 0.595646220 0.106306810
0.748650600 0.621731770 0.260347930
0.582305990 0.593097600 0.108327110
0.755338460 0.459892890 0.003192400
0.434051460 0.690446240 0.863221460
0.683101050 0.678917200 0.366960290
0.017194640 0.695463270 0.871362790
0.728597960 0.665156630 0.654977360
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= 162
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0.15E-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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 34
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)
0.00868403 0.45936639 0.07362762
0.00352569 0.53635736 0.44703304
0.24512320 0.46135006 0.20702355
0.24868776 0.54132033 0.32085706
0.99510199 0.23343279 0.43962538
0.24510199 0.23343279 0.32463998
0.99510199 0.30635015 0.07024252
0.24510199 0.30635015 0.19402284
0.99510199 0.38285428 0.44385497
0.24510199 0.38285428 0.32041039
0.00513967 0.45906633 0.56596894
0.00067579 0.53878397 0.95264723
0.24992720 0.46367117 0.69910166
0.23952439 0.54360926 0.82326842
0.24510199 0.23343279 0.82463998
0.99510199 0.30635015 0.57024252
0.24510199 0.30635015 0.69402284
0.99510199 0.38285428 0.94385497
0.24510199 0.38285428 0.82041039
0.48154984 0.46004784 0.07300554
0.50287644 0.54069563 0.43907673
0.74552083 0.45894794 0.19688365
0.75551984 0.53511997 0.31892180
0.49510199 0.23343279 0.43962538
0.74510199 0.23343279 0.32463998
0.49510199 0.30635015 0.07024252
0.74510199 0.30635015 0.19402284
0.49510199 0.38285428 0.44385497
0.74510199 0.38285428 0.32041039
0.49078068 0.46236153 0.56093534
0.48353795 0.54133577 0.95302658
0.74509762 0.45773335 0.67597107
0.74241641 0.52082200 0.84165602
0.49510199 0.23343279 0.93962538
0.74510199 0.23343279 0.82463998
0.74510199 0.30635015 0.69402284
0.49510199 0.38285428 0.94385497
0.74510199 0.38285428 0.82041039
0.21816304 0.66711803 0.76839321
0.56642981 0.65924640 0.52285772
0.21481790 0.60248656 0.74883393
0.51141132 0.59986837 0.50789229
0.98549323 0.58725274 0.54383060
0.23087167 0.59688662 0.24129789
0.00635433 0.59375089 0.03377067
0.75423613 0.58754848 0.21686447
0.48003191 0.59234396 0.05175608
0.73097533 0.45935788 0.91247754
0.20477863 0.69757178 0.61788026
0.51254329 0.77242860 0.51759440
0.26324368 0.75366103 0.51673302
0.07258671 0.69201328 0.58718605
0.59454396 0.80502196 0.50019710
0.22783675 0.74008857 0.62297812
0.48371710 0.75903144 0.42956987
0.47993161 0.76879600 0.60352779
0.07002316 0.59008869 0.61184974
0.30070930 0.60045524 0.16522332
0.92921331 0.59564622 0.10630681
0.74865060 0.62173177 0.26034793
0.58230599 0.59309760 0.10832711
0.75533846 0.45989289 0.00319240
0.43405146 0.69044624 0.86322146
0.68310105 0.67891720 0.36696029
0.01719464 0.69546327 0.87136279
0.72859796 0.66515663 0.65497736
position of ions in cartesian coordinates (Angst):
0.06654659 11.63400507 0.79792166
0.02701772 13.58389377 4.84461328
1.87840359 11.68424389 2.24356804
1.90571917 13.70958694 3.47721138
7.62556606 5.91196553 4.76433455
1.87824106 5.91196553 3.51820787
7.62556606 7.75868517 0.76123645
1.87824106 7.75868517 2.10267596
7.62556606 9.69624407 4.81017171
1.87824106 9.69624407 3.47237070
0.03938581 11.62640569 6.13355255
0.00517865 13.64535058 10.32408572
1.91521713 11.74302879 7.57634646
1.83549935 13.76755684 8.92197392
1.87824106 5.91196553 8.93683787
7.62556606 7.75868517 6.17986645
1.87824106 7.75868517 7.52130596
7.62556606 9.69624407 10.22880171
1.87824106 9.69624407 8.89100070
3.69016458 11.65126361 0.79118002
3.85359245 13.69376566 4.75838868
5.71300067 11.62340732 2.13367930
5.78962409 13.55255538 3.45623847
3.79401606 5.91196553 4.76433455
5.70979106 5.91196553 3.51820787
3.79401606 7.75868517 0.76123645
5.70979106 7.75868517 2.10267596
3.79401606 9.69624407 4.81017171
5.70979106 9.69624407 3.47237070
3.76090143 11.70986058 6.07900212
3.70539966 13.70997798 10.32819683
5.70975757 11.59264637 7.32567424
5.68921119 13.19044214 9.12124512
3.79401606 5.91196553 10.18296455
5.70979106 5.91196553 8.93683787
5.70979106 7.75868517 7.52130596
3.79401606 9.69624407 10.22880171
5.70979106 9.69624407 8.89100070
1.67180519 16.89556465 8.32727700
4.34060828 16.69620618 5.66634505
1.64617105 15.25869512 8.11530800
3.91899609 15.19238631 5.50416080
7.55193317 14.87288034 5.89363361
1.76919269 15.11686992 2.61500797
0.04869387 15.03745379 0.36598153
5.77978689 14.88037031 2.35021665
3.67853253 15.00182160 0.56089410
5.60153705 11.63378954 9.88875635
1.56923912 17.66684241 6.69612903
3.92767049 19.56268121 5.60930509
2.01726264 19.08736998 5.59997009
0.55623922 17.52606673 6.36348789
4.55604982 20.38814716 5.42076602
1.74593580 18.74363114 6.75137586
3.70677251 19.22338206 4.65536037
3.67776392 19.47068126 6.54058758
0.53659448 14.94470418 6.63077471
2.30436544 15.20724950 1.79056808
7.12065452 15.08545530 1.15207454
5.73698441 15.74610315 2.82145821
4.46226903 15.02090844 1.17396906
5.78823415 11.64733931 0.03459687
3.32617974 17.48637956 9.35495540
5.23467166 17.19439279 3.97684407
0.13176425 17.61344187 9.44318511
5.58331903 16.84588984 7.09815994
--------------------------------------------------------------------------------------------------------
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 701532. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6127. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1392
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1436304E+04 (-0.8347883E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -35734.44759181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.74561608
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.02194113
eigenvalues EBANDS = -310.39932618
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1436.30405008 eV
energy without entropy = 1436.32599121 energy(sigma->0) = 1436.31136379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1718
total energy-change (2. order) :-0.1541406E+04 (-0.1476022E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -35734.44759181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.74561608
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01935692
eigenvalues EBANDS = -1851.80819303
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.10223255 eV
energy without entropy = -105.08287564 energy(sigma->0) = -105.09578025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2381451E+03 (-0.2343006E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -35734.44759181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.74561608
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01408204
eigenvalues EBANDS = -2089.95858961
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.24735425 eV
energy without entropy = -343.23327221 energy(sigma->0) = -343.24266024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1161683E+02 (-0.1156252E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -35734.44759181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.74561608
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01060252
eigenvalues EBANDS = -2101.57890011
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.86418524 eV
energy without entropy = -354.85358272 energy(sigma->0) = -354.86065106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3635799E+00 (-0.3632485E+00)
number of electron 256.0000048 magnetization
augmentation part -6.2783539 magnetization
Broyden mixing:
rms(total) = 0.37230E+01 rms(broyden)= 0.37213E+01
rms(prec ) = 0.38738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -35734.44759181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.74561608
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01038934
eigenvalues EBANDS = -2101.94269316
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.22776511 eV
energy without entropy = -355.21737577 energy(sigma->0) = -355.22430200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2314577E+02 (-0.7933414E+01)
number of electron 256.0000042 magnetization
augmentation part -7.1667289 magnetization
Broyden mixing:
rms(total) = 0.21436E+01 rms(broyden)= 0.21429E+01
rms(prec ) = 0.21811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36020.33322979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.64439568
PAW double counting = 13392.52904767 -12709.76911472
entropy T*S EENTRO = -0.01235684
eigenvalues EBANDS = -1804.12884254
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.08199123 eV
energy without entropy = -332.06963439 energy(sigma->0) = -332.07787228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1359555E+00 (-0.2199376E+01)
number of electron 256.0000041 magnetization
augmentation part -7.6357758 magnetization
Broyden mixing:
rms(total) = 0.10973E+01 rms(broyden)= 0.10970E+01
rms(prec ) = 0.11389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
1.0162 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36056.34403355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.60024563
PAW double counting = 19617.63858614 -18936.21766163
entropy T*S EENTRO = -0.00088369
eigenvalues EBANDS = -1772.17110027
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.21794670 eV
energy without entropy = -332.21706301 energy(sigma->0) = -332.21765214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6178963E+00 (-0.3249105E+00)
number of electron 256.0000040 magnetization
augmentation part -7.5053502 magnetization
Broyden mixing:
rms(total) = 0.56742E+00 rms(broyden)= 0.56740E+00
rms(prec ) = 0.61936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
1.9113 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36106.37068272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.18135751
PAW double counting = 22760.68430110 -22079.47953292
entropy T*S EENTRO = -0.03030674
eigenvalues EBANDS = -1722.86208730
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.60005038 eV
energy without entropy = -331.56974365 energy(sigma->0) = -331.58994814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1564778E+00 (-0.2724500E+00)
number of electron 256.0000041 magnetization
augmentation part -7.3892035 magnetization
Broyden mixing:
rms(total) = 0.32906E+00 rms(broyden)= 0.32903E+00
rms(prec ) = 0.36879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.4375 0.9946 0.9946 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36104.61460117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.89277229
PAW double counting = 24264.93312871 -23583.98233393
entropy T*S EENTRO = -0.00825356
eigenvalues EBANDS = -1725.94118561
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.44357259 eV
energy without entropy = -331.43531903 energy(sigma->0) = -331.44082140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1656435E+00 (-0.3811903E-01)
number of electron 256.0000041 magnetization
augmentation part -7.3660258 magnetization
Broyden mixing:
rms(total) = 0.13006E+00 rms(broyden)= 0.13004E+00
rms(prec ) = 0.14141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
2.5369 1.1620 1.1620 0.8314 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36142.10489528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.53436529
PAW double counting = 25493.02126371 -24812.31610810
entropy T*S EENTRO = -0.04443559
eigenvalues EBANDS = -1689.64501981
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27792910 eV
energy without entropy = -331.23349351 energy(sigma->0) = -331.26311724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1283876E-01 (-0.4123486E-01)
number of electron 256.0000040 magnetization
augmentation part -7.4328932 magnetization
Broyden mixing:
rms(total) = 0.11453E+00 rms(broyden)= 0.11448E+00
rms(prec ) = 0.12913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.5375 1.1619 1.1619 0.9099 0.5548 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36157.68526438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.10461100
PAW double counting = 25633.35958020 -24952.70705199
entropy T*S EENTRO = -0.02968797
eigenvalues EBANDS = -1674.60985541
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.29076787 eV
energy without entropy = -331.26107989 energy(sigma->0) = -331.28087187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1256344E-01 (-0.6865669E-02)
number of electron 256.0000040 magnetization
augmentation part -7.4524267 magnetization
Broyden mixing:
rms(total) = 0.90591E-01 rms(broyden)= 0.90584E-01
rms(prec ) = 0.94459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.5539 1.8512 0.8226 0.8226 0.8816 0.5679 0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36157.15643800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.09743055
PAW double counting = 25518.25796903 -24837.54938813
entropy T*S EENTRO = -0.04242686
eigenvalues EBANDS = -1675.16225169
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27820442 eV
energy without entropy = -331.23577756 energy(sigma->0) = -331.26406213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6802988E-02 (-0.3004971E-02)
number of electron 256.0000041 magnetization
augmentation part -7.4381901 magnetization
Broyden mixing:
rms(total) = 0.49180E-01 rms(broyden)= 0.49170E-01
rms(prec ) = 0.51484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.4251 2.4251 0.8915 0.8915 0.9149 0.8496 0.5368 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36159.82808948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.01129767
PAW double counting = 25331.81297504 -24651.03039045
entropy T*S EENTRO = -0.04038909
eigenvalues EBANDS = -1672.47370580
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27140143 eV
energy without entropy = -331.23101234 energy(sigma->0) = -331.25793840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2722444E-03 (-0.1000009E-02)
number of electron 256.0000041 magnetization
augmentation part -7.4260709 magnetization
Broyden mixing:
rms(total) = 0.18228E-01 rms(broyden)= 0.18219E-01
rms(prec ) = 0.20835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.5010 2.5010 0.9247 0.9247 0.9076 0.9076 0.9066 0.5385 0.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36162.93525665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.99984205
PAW double counting = 25159.23648556 -24478.42306198
entropy T*S EENTRO = -0.04124224
eigenvalues EBANDS = -1669.38479661
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27112919 eV
energy without entropy = -331.22988695 energy(sigma->0) = -331.25738178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1314013E-03 (-0.3883485E-03)
number of electron 256.0000041 magnetization
augmentation part -7.4186049 magnetization
Broyden mixing:
rms(total) = 0.93875E-02 rms(broyden)= 0.93787E-02
rms(prec ) = 0.12146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.5193 2.5193 1.3963 0.8824 0.8824 0.9250 0.9250 0.7577 0.5424 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36165.11545471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.98931674
PAW double counting = 25095.35805933 -24414.52911773
entropy T*S EENTRO = -0.04109073
eigenvalues EBANDS = -1667.20987418
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27126059 eV
energy without entropy = -331.23016986 energy(sigma->0) = -331.25756368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2232811E-03 (-0.8044052E-04)
number of electron 256.0000041 magnetization
augmentation part -7.4159789 magnetization
Broyden mixing:
rms(total) = 0.61400E-02 rms(broyden)= 0.61377E-02
rms(prec ) = 0.87897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.6349 2.6349 1.8985 0.9485 0.9485 0.9982 0.8243 0.8243 0.8026 0.5432
0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36167.75057665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02184362
PAW double counting = 25075.37420012 -24394.54839603
entropy T*S EENTRO = -0.04115465
eigenvalues EBANDS = -1664.60430097
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27148387 eV
energy without entropy = -331.23032922 energy(sigma->0) = -331.25776565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2819920E-03 (-0.6361265E-04)
number of electron 256.0000041 magnetization
augmentation part -7.4173597 magnetization
Broyden mixing:
rms(total) = 0.49624E-02 rms(broyden)= 0.49615E-02
rms(prec ) = 0.65859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.7073 2.7073 2.0648 1.2803 0.9832 0.9832 0.7713 0.7713 0.7776 0.7191
0.5429 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36171.22664039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.07540758
PAW double counting = 25080.46759147 -24399.64433509
entropy T*S EENTRO = -0.04123829
eigenvalues EBANDS = -1661.17945183
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27176586 eV
energy without entropy = -331.23052757 energy(sigma->0) = -331.25801977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4021143E-03 (-0.3166981E-04)
number of electron 256.0000041 magnetization
augmentation part -7.4178977 magnetization
Broyden mixing:
rms(total) = 0.35261E-02 rms(broyden)= 0.35257E-02
rms(prec ) = 0.47949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
2.7394 2.7394 2.2528 1.2286 1.0314 1.0314 0.8724 0.8724 0.7587 0.7587
0.4437 0.5409 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36172.93311855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.08527074
PAW double counting = 25085.23490511 -24404.41041388
entropy T*S EENTRO = -0.04128131
eigenvalues EBANDS = -1659.48443077
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27216798 eV
energy without entropy = -331.23088667 energy(sigma->0) = -331.25840754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5590819E-03 (-0.2822760E-04)
number of electron 256.0000041 magnetization
augmentation part -7.4178142 magnetization
Broyden mixing:
rms(total) = 0.31195E-02 rms(broyden)= 0.31178E-02
rms(prec ) = 0.38841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
3.2448 2.1803 2.1443 1.3646 1.3646 0.9240 0.9240 0.7973 0.7973 0.4438
0.5430 0.8968 0.8397 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36174.69280974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.09730637
PAW double counting = 25093.50857755 -24412.68463335
entropy T*S EENTRO = -0.04124152
eigenvalues EBANDS = -1657.73682706
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27272706 eV
energy without entropy = -331.23148554 energy(sigma->0) = -331.25897989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3577694E-03 (-0.1044370E-04)
number of electron 256.0000041 magnetization
augmentation part -7.4177902 magnetization
Broyden mixing:
rms(total) = 0.28252E-02 rms(broyden)= 0.28248E-02
rms(prec ) = 0.33670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
3.2167 2.5617 2.5617 1.8047 1.4405 0.9704 0.9704 0.9183 0.9183 0.7980
0.7980 0.4437 0.5427 0.7527 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36175.79105197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.10548671
PAW double counting = 25094.79566679 -24413.97104256
entropy T*S EENTRO = -0.04124403
eigenvalues EBANDS = -1656.64780045
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27308483 eV
energy without entropy = -331.23184080 energy(sigma->0) = -331.25933682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4722686E-03 (-0.8188108E-05)
number of electron 256.0000041 magnetization
augmentation part -7.4176797 magnetization
Broyden mixing:
rms(total) = 0.12398E-02 rms(broyden)= 0.12392E-02
rms(prec ) = 0.16307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
4.7026 2.4236 2.3228 2.3228 1.3185 0.9919 0.9919 0.9084 0.9084 0.9055
0.9055 0.8013 0.8013 0.4437 0.5428 0.6910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36177.05360178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.11148018
PAW double counting = 25098.81849994 -24417.99465094
entropy T*S EENTRO = -0.04123662
eigenvalues EBANDS = -1655.39094854
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27355710 eV
energy without entropy = -331.23232048 energy(sigma->0) = -331.25981156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2320588E-03 (-0.7048247E-05)
number of electron 256.0000041 magnetization
augmentation part -7.4177053 magnetization
Broyden mixing:
rms(total) = 0.98158E-03 rms(broyden)= 0.98042E-03
rms(prec ) = 0.12290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
5.3085 2.6176 2.3556 2.3556 1.4060 0.9964 0.9964 0.9530 0.9530 0.8784
0.8784 0.8609 0.8609 0.4437 0.5429 0.7674 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36177.81419578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.11481555
PAW double counting = 25096.09621898 -24415.27175128
entropy T*S EENTRO = -0.04124941
eigenvalues EBANDS = -1654.63452791
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27378916 eV
energy without entropy = -331.23253975 energy(sigma->0) = -331.26003935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1465324E-03 (-0.8777638E-06)
number of electron 256.0000041 magnetization
augmentation part -7.4177616 magnetization
Broyden mixing:
rms(total) = 0.64438E-03 rms(broyden)= 0.64429E-03
rms(prec ) = 0.84145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
5.8834 2.7836 2.4784 2.0814 1.4264 1.1597 1.1597 0.9222 0.9222 0.9744
0.9744 0.4437 0.8994 0.8994 0.5429 0.7585 0.7585 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36178.06240123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.11474978
PAW double counting = 25096.84888204 -24416.02440409
entropy T*S EENTRO = -0.04124616
eigenvalues EBANDS = -1654.38641671
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27393569 eV
energy without entropy = -331.23268953 energy(sigma->0) = -331.26018697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1450638E-03 (-0.1834382E-05)
number of electron 256.0000041 magnetization
augmentation part -7.4177760 magnetization
Broyden mixing:
rms(total) = 0.69153E-03 rms(broyden)= 0.69112E-03
rms(prec ) = 0.80088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
6.3308 3.0000 2.4575 2.1314 1.7765 1.7765 1.1004 1.1004 0.9456 0.9456
0.8707 0.8707 0.4437 0.5429 0.8568 0.8568 0.7873 0.7873 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27060.90496514
-Hartree energ DENC = -36178.22555643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.11396302
PAW double counting = 25096.86847259 -24416.04382332
entropy T*S EENTRO = -0.04124620
eigenvalues EBANDS = -1654.22279108
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27408075 eV
energy without entropy = -331.23283455 energy(sigma->0) = -331.26033202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------