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 2024.09.14 23:16:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.016 0.467 0.078- 3 2.35 22 2.41 12 2.42 18 2.47
2 1.000 0.547 0.442- 43 1.67 11 2.35 4 2.36 23 2.37
3 0.267 0.467 0.198- 10 2.33 1 2.35 4 2.38 20 2.39
4 0.250 0.549 0.318- 44 1.69 2 2.36 21 2.38 3 2.38
5 0.000 0.238 0.432- 50 1.75 16 2.26 6 2.30 25 2.31
6 0.250 0.238 0.317- 51 1.68 8 2.29 5 2.30 24 2.31
7 0.000 0.311 0.063- 18 2.33 27 2.36 8 2.37
8 0.250 0.311 0.187- 6 2.29 10 2.31 26 2.36 7 2.37
9 0.000 0.387 0.436- 16 2.33 10 2.35 11 2.36 29 2.36
10 0.250 0.387 0.313- 8 2.31 3 2.33 9 2.35 28 2.36
11 0.004 0.467 0.561- 2 2.35 32 2.36 9 2.36 13 2.40
12 0.007 0.550 0.956- 45 1.69 14 2.33 33 2.37 1 2.42
13 0.250 0.471 0.694- 30 2.40 11 2.40 19 2.44 14 2.44
14 0.244 0.553 0.825- 41 1.69 12 2.33 31 2.34 13 2.44
15 0.250 0.238 0.817- 52 1.69 17 2.29 34 2.31
16 0.000 0.311 0.563- 5 2.26 9 2.33 36 2.36 17 2.37
17 0.250 0.311 0.687- 15 2.29 19 2.31 16 2.37
18 0.000 0.387 0.936- 7 2.33 19 2.35 38 2.36 1 2.47
19 0.250 0.387 0.813- 17 2.31 18 2.35 37 2.36 13 2.44
20 0.509 0.468 0.063- 48 2.12 3 2.39 22 2.39 37 2.39 31 2.41
21 0.503 0.557 0.440- 42 1.74 23 2.36 4 2.38 30 2.47
22 0.753 0.467 0.197- 29 2.33 23 2.35 20 2.39 1 2.41
23 0.751 0.548 0.316- 46 1.70 22 2.35 21 2.36 2 2.37
24 0.500 0.238 0.432- 53 1.65 25 2.30 6 2.31
25 0.750 0.238 0.317- 54 1.72 27 2.29 24 2.30 5 2.31
26 0.500 0.311 0.063- 34 2.26 37 2.33 8 2.36 27 2.37
27 0.750 0.311 0.187- 25 2.29 29 2.31 7 2.36 26 2.37
28 0.500 0.387 0.436- 29 2.35 10 2.36 30 2.45
29 0.750 0.387 0.313- 27 2.31 22 2.33 28 2.35 9 2.36
30 0.497 0.472 0.561- 32 2.37 13 2.40 28 2.45 21 2.47
31 0.484 0.554 0.956- 47 1.68 14 2.34 33 2.39 20 2.41
32 0.750 0.468 0.681- 11 2.36 30 2.37 33 2.42 38 2.45
33 0.746 0.535 0.847- 48 1.74 12 2.37 31 2.39 32 2.42
34 0.500 0.238 0.932- 55 1.71 26 2.26 35 2.30 15 2.31
35 0.750 0.238 0.817- 56 1.65 36 2.29 34 2.30
36 0.750 0.311 0.687- 35 2.29 38 2.31 16 2.36
37 0.500 0.387 0.936- 26 2.33 38 2.35 19 2.36 20 2.39
38 0.750 0.387 0.813- 36 2.31 37 2.35 18 2.36 32 2.45
39 0.201 0.679 0.776- 41 1.62 49 1.71 59 2.03 57 2.04
40 0.568 0.684 0.479- 74 1.60 42 1.63 58 2.03 60 2.06
41 0.237 0.615 0.755- 39 1.62 14 1.69
42 0.521 0.621 0.513- 40 1.63 21 1.74
43 0.995 0.595 0.553- 61 0.98 2 1.67
44 0.252 0.602 0.217- 62 1.01 4 1.69
45 0.008 0.605 0.050- 63 1.01 12 1.69
46 0.759 0.601 0.215- 64 1.01 23 1.70
47 0.500 0.606 0.055- 65 1.02 31 1.68
48 0.718 0.477 0.938- 66 1.00 33 1.74 20 2.12
49 0.270 0.709 0.642- 75 1.49 39 1.71
50 0.002 0.181 0.528- 67 0.98 5 1.75
51 0.257 0.178 0.240- 68 0.99 6 1.68
52 0.241 0.180 0.731- 69 0.99 15 1.69
53 0.516 0.196 0.549- 70 0.99 24 1.65
54 0.737 0.182 0.221- 71 0.97 25 1.72
55 0.488 0.182 0.025- 72 0.99 34 1.71
56 0.806 0.177 0.764- 73 0.98 35 1.65
57 0.361 0.709 0.908- 39 2.04
58 0.422 0.711 0.338- 40 2.03
59 0.952 0.699 0.812- 39 2.03
60 0.824 0.693 0.433- 40 2.06
61 0.937 0.629 0.529- 43 0.98
62 0.152 0.605 0.158- 44 1.01
63 0.908 0.607 0.110- 45 1.01
64 0.657 0.604 0.158- 46 1.01
65 0.402 0.609 0.117- 47 1.02
66 0.823 0.454 0.944- 48 1.00
67 0.022 0.146 0.486- 50 0.98
68 0.323 0.177 0.162- 51 0.99
69 0.148 0.179 0.670- 52 0.99
70 0.421 0.189 0.608- 53 0.99
71 0.761 0.146 0.255- 54 0.97
72 0.588 0.178 0.081- 55 0.99
73 0.853 0.175 0.680- 56 0.98
74 0.564 0.727 0.590- 40 1.60
75 0.136 0.745 0.588- 49 1.49
LATTYP: Found a triclinic cell.
ALAT = 26.6357100509
B/A-ratio = 0.4070097534
C/A-ratio = 0.2917079618
COS(alpha) = 0.0041544356
COS(beta) = 0.0065838583
COS(gamma) = 0.3976393388
Lattice vectors:
A1 = ( 0.1753657400, 24.3293544700, 10.8403324600)
A2 = ( 0.0450382100, -0.1109498400, 10.8403324600)
A3 = ( 7.7698486900, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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 : 2058.5517
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
position of ions in fractional coordinates (direct lattice)
0.015990850 0.467410560 0.077580680
0.999888700 0.547217290 0.441745010
0.266702580 0.467155980 0.198099820
0.250199760 0.549413520 0.317758430
0.000258550 0.237981730 0.432134840
0.250258550 0.237981730 0.317149440
0.000258550 0.310899090 0.062751980
0.250258550 0.310899090 0.186532300
0.000258550 0.387403220 0.436364430
0.250258550 0.387403220 0.312919850
0.004252610 0.467258170 0.560986500
0.006534160 0.549900040 0.956305280
0.250227610 0.471472340 0.694189240
0.244342820 0.553330520 0.825087660
0.250258550 0.237981730 0.817149440
0.000258550 0.310899090 0.562751980
0.250258550 0.310899090 0.686532300
0.000258550 0.387403220 0.936364430
0.250258550 0.387403220 0.812919850
0.509260530 0.468282030 0.062598290
0.502577590 0.557237150 0.440313060
0.752772910 0.466980780 0.196731730
0.751456240 0.547889550 0.315929810
0.500258550 0.237981730 0.432134840
0.750258550 0.237981730 0.317149440
0.500258550 0.310899090 0.062751980
0.750258550 0.310899090 0.186532300
0.500258550 0.387403220 0.436364430
0.750258550 0.387403220 0.312919850
0.496914580 0.471868880 0.560801890
0.484001550 0.553825220 0.955718390
0.750479000 0.468232450 0.680962750
0.746311250 0.534842070 0.847339520
0.500258550 0.237981730 0.932134840
0.750258550 0.237981730 0.817149440
0.750258550 0.310899090 0.686532300
0.500258550 0.387403220 0.936364430
0.750258550 0.387403220 0.812919850
0.200698610 0.679312370 0.775593320
0.568263940 0.683614290 0.478832220
0.237196880 0.614608320 0.755126920
0.520638170 0.620591830 0.512840970
0.995352090 0.595134970 0.552635600
0.251630450 0.601868180 0.217363820
0.008170230 0.605374870 0.050197690
0.759267240 0.600510300 0.214946680
0.500301310 0.606473730 0.055464130
0.718416260 0.477326190 0.937848200
0.269805950 0.708754640 0.641997920
0.002248620 0.180897130 0.528231570
0.256678570 0.177846500 0.240199550
0.241336590 0.179829120 0.731472490
0.516421390 0.195758770 0.548902320
0.737384810 0.182044340 0.220628040
0.488448890 0.182184900 0.025371640
0.805544410 0.176583430 0.764293000
0.361232250 0.709167540 0.908210460
0.421855120 0.710676670 0.337502970
0.951505840 0.699022620 0.812128320
0.824275120 0.693444440 0.432818640
0.936949080 0.629205820 0.529416350
0.151962630 0.604896960 0.158210820
0.907886800 0.606906700 0.110274040
0.657131080 0.604441430 0.158405450
0.401817350 0.609109160 0.117234700
0.823383080 0.453650190 0.944036360
0.021906910 0.146054290 0.485740320
0.322901440 0.176775080 0.161915950
0.147784790 0.178800420 0.669894470
0.421041610 0.188990460 0.607580870
0.760634650 0.146234580 0.255255780
0.587769200 0.178306030 0.081452460
0.852928360 0.174809380 0.680026340
0.563935990 0.727189880 0.590179310
0.135900030 0.744981120 0.587636160
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
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)
0.042900878 -0.000228768 -0.000180581 0.333333333 -0.000000000 0.000000000
0.000000000 0.040916021 0.000418772 0.000000000 1.000000000 -0.000000000
0.000000000 0.000000000 0.046124047 0.000000000 0.000000000 0.500000000
Length of vectors
0.042901868 0.040918164 0.046124047
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
0.042901 -0.000229 -0.000181 2.000000
0.000000 0.000000 0.046124 1.000000
0.042901 -0.000229 0.045943 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 = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 259200
max r-space proj IRMAX = 1437 max aug-charges IRDMAX= 4409
dimension x,y,z NGX = 40 NGY = 120 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 240 NGZF= 108
support grid NGXF= 80 NGYF= 240 NGZF= 108
ions per type = 40 16 4 13 2
NGX,Y,Z is equivalent to a cutoff of 8.56, 8.16, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.12, 16.32, 16.56 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. 12.67 39.86 17.68*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.138E-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 35.45 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 311.0000 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. = 27.45 185.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.871915 1.647681 10.343646 0.760237
Thomas-Fermi vector in A = 1.991091
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 39
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 : 2058.55
direct lattice vectors reciprocal lattice vectors
7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744
0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772
0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093
length of vectors
7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04290088 -0.00022877 -0.00018058 0.333
0.00000000 0.00000000 0.04612405 0.167
0.04290088 -0.00022877 0.04594347 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)
0.01599085 0.46741056 0.07758068
0.99988870 0.54721729 0.44174501
0.26670258 0.46715598 0.19809982
0.25019976 0.54941352 0.31775843
0.00025855 0.23798173 0.43213484
0.25025855 0.23798173 0.31714944
0.00025855 0.31089909 0.06275198
0.25025855 0.31089909 0.18653230
0.00025855 0.38740322 0.43636443
0.25025855 0.38740322 0.31291985
0.00425261 0.46725817 0.56098650
0.00653416 0.54990004 0.95630528
0.25022761 0.47147234 0.69418924
0.24434282 0.55333052 0.82508766
0.25025855 0.23798173 0.81714944
0.00025855 0.31089909 0.56275198
0.25025855 0.31089909 0.68653230
0.00025855 0.38740322 0.93636443
0.25025855 0.38740322 0.81291985
0.50926053 0.46828203 0.06259829
0.50257759 0.55723715 0.44031306
0.75277291 0.46698078 0.19673173
0.75145624 0.54788955 0.31592981
0.50025855 0.23798173 0.43213484
0.75025855 0.23798173 0.31714944
0.50025855 0.31089909 0.06275198
0.75025855 0.31089909 0.18653230
0.50025855 0.38740322 0.43636443
0.75025855 0.38740322 0.31291985
0.49691458 0.47186888 0.56080189
0.48400155 0.55382522 0.95571839
0.75047900 0.46823245 0.68096275
0.74631125 0.53484207 0.84733952
0.50025855 0.23798173 0.93213484
0.75025855 0.23798173 0.81714944
0.75025855 0.31089909 0.68653230
0.50025855 0.38740322 0.93636443
0.75025855 0.38740322 0.81291985
0.20069861 0.67931237 0.77559332
0.56826394 0.68361429 0.47883222
0.23719688 0.61460832 0.75512692
0.52063817 0.62059183 0.51284097
0.99535209 0.59513497 0.55263560
0.25163045 0.60186818 0.21736382
0.00817023 0.60537487 0.05019769
0.75926724 0.60051030 0.21494668
0.50030131 0.60647373 0.05546413
0.71841626 0.47732619 0.93784820
0.26980595 0.70875464 0.64199792
0.00224862 0.18089713 0.52823157
0.25667857 0.17784650 0.24019955
0.24133659 0.17982912 0.73147249
0.51642139 0.19575877 0.54890232
0.73738481 0.18204434 0.22062804
0.48844889 0.18218490 0.02537164
0.80554441 0.17658343 0.76429300
0.36123225 0.70916754 0.90821046
0.42185512 0.71067667 0.33750297
0.95150584 0.69902262 0.81212832
0.82427512 0.69344444 0.43281864
0.93694908 0.62920582 0.52941635
0.15196263 0.60489696 0.15821082
0.90788680 0.60690670 0.11027404
0.65713108 0.60444143 0.15840545
0.40181735 0.60910916 0.11723470
0.82338308 0.45365019 0.94403636
0.02190691 0.14605429 0.48574032
0.32290144 0.17677508 0.16191595
0.14778479 0.17880042 0.66989447
0.42104161 0.18899046 0.60758087
0.76063465 0.14623458 0.25525578
0.58776920 0.17830603 0.08145246
0.85292836 0.17480938 0.68002634
0.56393599 0.72718988 0.59017931
0.13590003 0.74498112 0.58763616
position of ions in cartesian coordinates (Angst):
0.18865704 11.41504876 0.84100036
7.86019679 13.32514555 4.78866277
2.14204404 11.39545517 2.14746791
2.02992926 13.39257837 3.44460702
0.05248705 5.76840061 4.68448533
1.98977048 5.78115822 3.43800537
0.04535384 7.59150605 0.68025233
1.99339086 7.57777264 2.02207215
0.07215127 9.41983802 4.73033549
2.00905372 9.43353418 3.39215521
0.11920457 11.35769050 6.08128017
0.16550683 13.33362240 10.36666717
2.03694153 11.44590728 7.52524215
2.00778141 13.43202295 8.94422454
2.01228959 5.72568330 8.85817160
0.06787295 7.53603113 6.10041856
2.01590996 7.52229772 7.44223838
0.09467038 9.36436310 10.15050172
2.03157283 9.37805926 8.81232144
4.02072662 11.43801005 0.67858628
3.99740608 13.57019286 4.77313996
5.91865251 11.39132502 2.13263736
5.92433529 13.35553497 3.42478417
3.93741139 5.76840061 4.68448533
5.87469483 5.78115822 3.43800537
3.93027819 7.59150605 0.68025233
5.87831520 7.57777264 2.02207215
3.95707562 9.41983802 4.73033549
5.89397807 9.43353418 3.39215521
3.94770612 11.47039814 6.07927893
3.87584133 13.42962011 10.36030509
5.92280120 11.36819086 7.38186260
5.90659279 12.97769076 9.18544210
3.95993050 5.71292569 10.10465156
5.89721393 5.72568330 8.85817160
5.90083431 7.52229772 7.44223838
3.97959472 9.36436310 10.15050172
5.91649717 9.37805926 8.81232144
1.68286227 16.51654909 8.40768944
4.52598434 16.65461492 5.19070046
1.95709382 14.93743316 8.18582686
4.14925744 15.11055355 5.55936661
7.83618732 14.48396494 5.99075363
2.04336019 14.68572499 2.35629607
0.14463928 14.78997662 0.54415965
5.98733541 14.65280617 2.33009347
3.96880371 14.81624878 0.60124961
5.68643338 11.56194323 10.16658629
2.21763609 17.25094952 6.95947089
0.06483792 4.36257370 5.72620583
2.02835010 4.31997248 2.60384298
1.93152968 4.31392166 7.92940498
4.06275040 4.72350329 5.95028364
5.76303048 4.42474042 2.39168130
3.82006037 4.44983942 0.27503701
6.31639425 4.23095458 8.28519022
2.94004815 17.23150468 9.84530333
3.38557172 17.33170818 3.65864440
7.52073510 16.99422005 8.80374099
6.51436124 16.89997198 4.69189795
7.38579939 15.31924306 5.73904924
1.26668690 14.76631231 1.71505789
7.13820626 14.82074955 1.19540726
5.19171872 14.75515743 1.71716774
3.20672374 14.87380606 1.27086312
6.49920276 10.98260801 10.23366800
0.21112515 3.51571848 5.26558656
2.53922639 4.30247220 1.75522273
1.20173892 4.29561199 7.26187877
3.32342462 4.55157335 6.58637863
5.94057079 3.54569705 2.76705752
4.59378441 4.34881650 0.88297175
6.68053394 4.19694563 7.37171161
4.50305079 17.70726166 6.39773993
1.17948030 18.14236714 6.37017134
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37411
k-point 2 : 0.3333 0.0000-0.0000 plane waves: 37364
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 37418
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 37372
maximum and minimum number of plane-waves per node : 37418 37364
maximum number of plane-waves: 37418
maximum index in each direction:
IXMAX= 12 IYMAX= 39 IZMAX= 17
IXMIN= -13 IYMIN= -39 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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 160 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 287427. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7017. kBytes
fftplans : 24923. kBytes
grid : 67261. kBytes
one-center: 230. kBytes
wavefun : 157996. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 79 NGZ = 35
(NGX = 80 NGY =240 NGZ =108)
gives a total of 69125 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 311.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1479 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.139
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.1932757E+04 (-0.1084377E+05)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31486.77598106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78963876
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01331697
eigenvalues EBANDS = -398.01802870
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1932.75743352 eV
energy without entropy = 1932.77075049 energy(sigma->0) = 1932.76187251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2039929E+04 (-0.1952800E+04)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31486.77598106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78963876
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.00374904
eigenvalues EBANDS = -2437.95698701
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.17195686 eV
energy without entropy = -107.16820782 energy(sigma->0) = -107.17070718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.3064260E+03 (-0.3028402E+03)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31486.77598106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78963876
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01551199
eigenvalues EBANDS = -2744.37119534
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59792814 eV
energy without entropy = -413.58241615 energy(sigma->0) = -413.59275748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.1301047E+02 (-0.1293162E+02)
number of electron 311.0000000 magnetization
augmentation part 311.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31486.77598106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78963876
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01509669
eigenvalues EBANDS = -2757.38208395
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60840146 eV
energy without entropy = -426.59330477 energy(sigma->0) = -426.60336923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4901144E+00 (-0.4894350E+00)
number of electron 310.9999853 magnetization
augmentation part 2.3415924 magnetization
Broyden mixing:
rms(total) = 0.41190E+01 rms(broyden)= 0.41146E+01
rms(prec ) = 0.42770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31486.77598106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.78963876
PAW double counting = 11477.00382189 -10812.82478760
entropy T*S EENTRO = -0.01491054
eigenvalues EBANDS = -2757.87238450
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.09851585 eV
energy without entropy = -427.08360531 energy(sigma->0) = -427.09354567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2723113E+02 (-0.1158187E+02)
number of electron 310.9999880 magnetization
augmentation part 0.4760693 magnetization
Broyden mixing:
rms(total) = 0.24429E+01 rms(broyden)= 0.24420E+01
rms(prec ) = 0.24709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31856.91615761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.52864472
PAW double counting = 17958.68484827 -17301.57426359
entropy T*S EENTRO = -0.01296588
eigenvalues EBANDS = -2377.17357835
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86738523 eV
energy without entropy = -399.85441936 energy(sigma->0) = -399.86306328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.4572447E-01 (-0.1571539E+01)
number of electron 310.9999884 magnetization
augmentation part -0.0794176 magnetization
Broyden mixing:
rms(total) = 0.11022E+01 rms(broyden)= 0.11020E+01
rms(prec ) = 0.11277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
1.1786 1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31924.93399262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.43663341
PAW double counting = 25404.49296127 -24748.02165828
entropy T*S EENTRO = -0.00980680
eigenvalues EBANDS = -2313.47333388
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.91310971 eV
energy without entropy = -399.90330291 energy(sigma->0) = -399.90984077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.5643195E+00 (-0.2352579E+00)
number of electron 310.9999882 magnetization
augmentation part 0.1550060 magnetization
Broyden mixing:
rms(total) = 0.51059E+00 rms(broyden)= 0.51053E+00
rms(prec ) = 0.52400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.3889 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -31946.18677638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.12388849
PAW double counting = 28426.26891271 -27769.80444907
entropy T*S EENTRO = -0.00584325
eigenvalues EBANDS = -2293.34060986
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.34879016 eV
energy without entropy = -399.34294691 energy(sigma->0) = -399.34684241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.9825211E-01 (-0.7478717E-01)
number of electron 310.9999882 magnetization
augmentation part 0.1959594 magnetization
Broyden mixing:
rms(total) = 0.12348E+00 rms(broyden)= 0.12335E+00
rms(prec ) = 0.13264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
2.5007 1.0376 1.0376 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32007.17854810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.05337046
PAW double counting = 31189.68142476 -30533.68218838
entropy T*S EENTRO = 0.01834738
eigenvalues EBANDS = -2235.73903137
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25053805 eV
energy without entropy = -399.26888543 energy(sigma->0) = -399.25665385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1051533E-01 (-0.1634332E-01)
number of electron 310.9999883 magnetization
augmentation part 0.2008625 magnetization
Broyden mixing:
rms(total) = 0.10854E+00 rms(broyden)= 0.10817E+00
rms(prec ) = 0.11883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.4967 1.0327 1.0327 0.9085 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32018.06607607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.49152916
PAW double counting = 31404.24707664 -30748.21869704
entropy T*S EENTRO = -0.01455000
eigenvalues EBANDS = -2225.27539261
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24002272 eV
energy without entropy = -399.22547272 energy(sigma->0) = -399.23517272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.4274660E-02 (-0.6947406E-02)
number of electron 310.9999883 magnetization
augmentation part 0.1671401 magnetization
Broyden mixing:
rms(total) = 0.58848E-01 rms(broyden)= 0.58440E-01
rms(prec ) = 0.65660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.5695 1.4198 0.9547 0.9547 0.8213 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32021.62771851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.59991434
PAW double counting = 31366.79311217 -30710.75756957
entropy T*S EENTRO = 0.01192495
eigenvalues EBANDS = -2221.86004795
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24429738 eV
energy without entropy = -399.25622233 energy(sigma->0) = -399.24827236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.3409919E-02 (-0.1922453E-02)
number of electron 310.9999883 magnetization
augmentation part 0.1560998 magnetization
Broyden mixing:
rms(total) = 0.51217E-01 rms(broyden)= 0.51117E-01
rms(prec ) = 0.59833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.5689 1.9038 0.9247 0.9247 0.7474 0.7474 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32026.49484374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67573633
PAW double counting = 31347.72330184 -30691.63992006
entropy T*S EENTRO = 0.02620069
eigenvalues EBANDS = -2217.12744973
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24088746 eV
energy without entropy = -399.26708815 energy(sigma->0) = -399.24962103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2339912E-02 (-0.1509461E-02)
number of electron 310.9999883 magnetization
augmentation part 0.1988137 magnetization
Broyden mixing:
rms(total) = 0.67387E-01 rms(broyden)= 0.66878E-01
rms(prec ) = 0.75991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.5710 2.0527 0.9480 0.9480 0.9862 0.9862 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32030.70517372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.67751869
PAW double counting = 31260.59059880 -30604.44791828
entropy T*S EENTRO = -0.00992446
eigenvalues EBANDS = -2212.93973578
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23854755 eV
energy without entropy = -399.22862309 energy(sigma->0) = -399.23523940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.2193530E-02 (-0.8495465E-03)
number of electron 310.9999883 magnetization
augmentation part 0.1749813 magnetization
Broyden mixing:
rms(total) = 0.16628E-01 rms(broyden)= 0.15795E-01
rms(prec ) = 0.21228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.6251 2.3282 0.9154 0.9154 0.9155 0.9752 0.9752 0.4523 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32033.58557653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.74035253
PAW double counting = 31239.78347187 -30583.64327331
entropy T*S EENTRO = 0.01681524
eigenvalues EBANDS = -2210.14423102
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23635402 eV
energy without entropy = -399.25316926 energy(sigma->0) = -399.24195910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.3129440E-02 (-0.2982383E-03)
number of electron 310.9999883 magnetization
augmentation part 0.1999512 magnetization
Broyden mixing:
rms(total) = 0.54757E-01 rms(broyden)= 0.54528E-01
rms(prec ) = 0.62475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.6943 2.4740 0.9110 0.9110 1.0445 1.0445 1.1509 0.9822 0.4337 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32037.09465536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.76023390
PAW double counting = 31213.91856598 -30557.76545266
entropy T*S EENTRO = -0.00695274
eigenvalues EBANDS = -2206.64730977
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23948346 eV
energy without entropy = -399.23253072 energy(sigma->0) = -399.23716588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.5691027E-03 (-0.4670430E-03)
number of electron 310.9999883 magnetization
augmentation part 0.1732259 magnetization
Broyden mixing:
rms(total) = 0.25475E-01 rms(broyden)= 0.24812E-01
rms(prec ) = 0.28793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.6622 2.6622 1.4194 0.9817 0.9817 0.9132 0.9132 0.9281 0.9281 0.4379
0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32040.87717003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.82611902
PAW double counting = 31211.90755736 -30555.77056116
entropy T*S EENTRO = 0.02089618
eigenvalues EBANDS = -2202.94184293
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23891436 eV
energy without entropy = -399.25981054 energy(sigma->0) = -399.24587975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1368521E-02 (-0.1345079E-03)
number of electron 310.9999883 magnetization
augmentation part 0.1791314 magnetization
Broyden mixing:
rms(total) = 0.86951E-02 rms(broyden)= 0.86773E-02
rms(prec ) = 0.10461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
3.4076 2.6396 1.6482 1.1669 1.1343 1.1343 0.9488 0.9488 0.8263 0.8263
0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32043.24407475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.84106139
PAW double counting = 31211.01838716 -30554.87983207
entropy T*S EENTRO = 0.01352590
eigenvalues EBANDS = -2200.58543771
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24028288 eV
energy without entropy = -399.25380878 energy(sigma->0) = -399.24479151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1998162E-02 (-0.1707061E-03)
number of electron 310.9999883 magnetization
augmentation part 0.1866117 magnetization
Broyden mixing:
rms(total) = 0.19052E-01 rms(broyden)= 0.18924E-01
rms(prec ) = 0.21845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
3.4470 2.7080 2.0432 1.0734 1.0734 1.1440 0.9410 0.9410 0.9053 0.7657
0.7657 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32046.54097857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86681070
PAW double counting = 31214.74164071 -30558.59751193
entropy T*S EENTRO = 0.00467524
eigenvalues EBANDS = -2197.31300439
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24228104 eV
energy without entropy = -399.24695628 energy(sigma->0) = -399.24383945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.4652618E-03 (-0.3023430E-04)
number of electron 310.9999883 magnetization
augmentation part 0.1840965 magnetization
Broyden mixing:
rms(total) = 0.10721E-01 rms(broyden)= 0.10714E-01
rms(prec ) = 0.12331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
4.1936 2.4772 2.4772 1.1569 1.1569 1.0579 1.0579 0.9331 0.9331 0.9543
0.7546 0.7546 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32047.23718796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86523159
PAW double counting = 31217.21999042 -30561.07751053
entropy T*S EENTRO = 0.00802551
eigenvalues EBANDS = -2196.61738252
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24274630 eV
energy without entropy = -399.25077181 energy(sigma->0) = -399.24542147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6953416E-03 (-0.4019940E-04)
number of electron 310.9999883 magnetization
augmentation part 0.1807191 magnetization
Broyden mixing:
rms(total) = 0.28005E-02 rms(broyden)= 0.25918E-02
rms(prec ) = 0.31232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
4.6107 2.4697 2.4697 1.1022 1.1022 1.2682 0.9899 0.9899 0.8940 0.8940
0.8285 0.7871 0.7871 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32048.34780747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.87450859
PAW double counting = 31221.06818422 -30564.92955619
entropy T*S EENTRO = 0.01222512
eigenvalues EBANDS = -2195.51708311
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24344164 eV
energy without entropy = -399.25566676 energy(sigma->0) = -399.24751668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.4515540E-03 (-0.7789950E-05)
number of electron 310.9999883 magnetization
augmentation part 0.1800784 magnetization
Broyden mixing:
rms(total) = 0.36659E-02 rms(broyden)= 0.36497E-02
rms(prec ) = 0.41580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
5.1879 2.6991 2.2680 1.4212 1.4212 0.9806 0.9806 1.0848 1.0848 0.9485
0.9485 0.8429 0.8429 0.4350 0.4350 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32048.80638634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.87296667
PAW double counting = 31222.28326127 -30566.14333043
entropy T*S EENTRO = 0.01282310
eigenvalues EBANDS = -2195.05931466
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24389320 eV
energy without entropy = -399.25671630 energy(sigma->0) = -399.24816756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.4991098E-03 (-0.5173993E-05)
number of electron 310.9999883 magnetization
augmentation part 0.1803186 magnetization
Broyden mixing:
rms(total) = 0.21517E-02 rms(broyden)= 0.21512E-02
rms(prec ) = 0.24689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
5.8867 2.8014 2.5832 2.3004 1.3870 1.0084 1.0084 0.9168 0.9168 0.9753
0.9753 0.8822 0.8822 0.7777 0.7777 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32049.30618831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86878646
PAW double counting = 31221.88485829 -30565.74311114
entropy T*S EENTRO = 0.01240943
eigenvalues EBANDS = -2194.55723423
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24439231 eV
energy without entropy = -399.25680174 energy(sigma->0) = -399.24852878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3327531E-03 (-0.3761738E-05)
number of electron 310.9999883 magnetization
augmentation part 0.1809763 magnetization
Broyden mixing:
rms(total) = 0.12004E-02 rms(broyden)= 0.11883E-02
rms(prec ) = 0.13160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
6.2886 3.1749 2.5647 2.2222 1.3081 0.9531 0.9531 1.0082 1.0082 0.9505
0.9505 0.9369 0.9369 0.7713 0.7626 0.7626 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32049.64609109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86753942
PAW double counting = 31223.20212081 -30567.05979678
entropy T*S EENTRO = 0.01165516
eigenvalues EBANDS = -2194.21623977
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24472506 eV
energy without entropy = -399.25638022 energy(sigma->0) = -399.24861011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1203
total energy-change (2. order) :-0.8832968E-04 (-0.7480092E-06)
number of electron 310.9999883 magnetization
augmentation part 0.1810351 magnetization
Broyden mixing:
rms(total) = 0.11446E-02 rms(broyden)= 0.11430E-02
rms(prec ) = 0.12665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
6.3944 3.2743 2.6030 2.1941 0.9934 0.9934 1.2674 1.1232 1.1232 0.4350
0.4350 0.9024 0.9024 0.9367 0.9367 0.8162 0.8162 0.7838 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32049.74340515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86688679
PAW double counting = 31222.80200952 -30566.66004371
entropy T*S EENTRO = 0.01155043
eigenvalues EBANDS = -2194.11789846
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24481339 eV
energy without entropy = -399.25636382 energy(sigma->0) = -399.24866353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.7091589E-04 (-0.1013642E-05)
number of electron 310.9999883 magnetization
augmentation part 0.1807526 magnetization
Broyden mixing:
rms(total) = 0.51218E-03 rms(broyden)= 0.50519E-03
rms(prec ) = 0.61392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
6.9586 3.5504 2.5145 2.0856 2.0856 1.0170 1.0170 1.1169 1.1169 0.9198
0.9198 1.0546 0.9890 0.9890 0.9088 0.9088 0.4350 0.4350 0.7302 0.7302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 137.43675436
Ewald energy TEWEN = 18599.32884397
-Hartree energ DENC = -32049.80079399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.86692061
PAW double counting = 31222.48579870 -30566.34415395
entropy T*S EENTRO = 0.01196254
eigenvalues EBANDS = -2194.06070541
atomic energy EATOM = 14158.83048887
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24488430 eV
energy without entropy = -399.25684685 energy(sigma->0) = -399.24887182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------