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 2024.09.18 19:47:34
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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.75
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 N 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.018 0.461 0.076- 3 2.32 12 2.38 22 2.39 18 2.41
2 0.006 0.542 0.434- 43 1.66 23 2.34 4 2.35 11 2.37
3 0.269 0.464 0.195- 1 2.32 10 2.33 4 2.37 20 2.38
4 0.260 0.542 0.313- 44 1.70 2 2.35 21 2.35 3 2.37
5 0.001 0.237 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.251 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.010 0.465 0.556- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.016 0.540 0.957- 45 1.69 14 2.32 33 2.37 1 2.38
13 0.254 0.468 0.691- 11 2.38 30 2.38 19 2.46 14 2.48
14 0.239 0.551 0.815- 41 1.73 12 2.32 31 2.34 13 2.48
15 0.251 0.237 0.817- 51 1.64 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.508 0.467 0.054- 48 2.03 3 2.38 22 2.39 37 2.40 31 2.49
21 0.514 0.544 0.434- 42 1.68 23 2.34 4 2.35 30 2.41
22 0.752 0.462 0.191- 29 2.32 23 2.33 20 2.39 1 2.39
23 0.760 0.540 0.307- 46 1.70 22 2.33 21 2.34 2 2.34
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34 30 2.41
29 0.751 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.504 0.466 0.560- 32 2.35 13 2.38 21 2.41 28 2.41
31 0.487 0.552 0.941- 47 1.68 14 2.34 33 2.38 20 2.49
32 0.759 0.464 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.754 0.529 0.843- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.501 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.67 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.108 0.667 0.787- 41 1.65 59 2.02 55 2.03 57 2.05
40 0.525 0.665 0.483- 42 1.65 75 1.70 58 2.05 56 2.06
41 0.188 0.610 0.743- 39 1.65 14 1.73
42 0.529 0.602 0.512- 40 1.65 21 1.68
43 0.981 0.593 0.530- 60 0.98 2 1.66
44 0.272 0.595 0.217- 61 1.02 4 1.70
45 0.027 0.592 0.055- 62 1.02 12 1.69
46 0.767 0.590 0.204- 63 1.00 23 1.70
47 0.509 0.603 0.039- 64 1.01 31 1.68
48 0.708 0.474 0.932- 65 1.00 33 1.75 20 2.03
49 0.985 0.184 0.529- 68 0.97 5 1.73
50 0.247 0.183 0.221- 69 0.98 6 1.72
51 0.181 0.177 0.790- 70 0.99 15 1.64
52 0.778 0.182 0.230- 71 0.99 25 1.70
53 0.511 0.185 0.030- 72 0.99 34 1.70
54 0.819 0.181 0.753- 73 1.00 35 1.67
55 0.258 0.700 0.922- 39 2.03
56 0.747 0.688 0.388- 40 2.06
57 0.857 0.660 0.850- 39 2.05
58 0.539 0.706 0.646- 40 2.05
59 0.088 0.718 0.643- 39 2.02
60 0.078 0.601 0.585- 43 0.98
61 0.171 0.597 0.156- 44 1.02
62 0.921 0.595 0.112- 45 1.02
63 0.666 0.596 0.147- 46 1.00
64 0.415 0.605 0.105- 47 1.01
65 0.813 0.451 0.950- 48 1.00
66 0.297 0.718 0.403- 75 1.02
67 0.302 0.659 0.331- 75 1.03
68 0.995 0.149 0.490- 49 0.97
69 0.129 0.173 0.195- 50 0.98
70 0.055 0.172 0.775- 51 0.99
71 0.696 0.179 0.160- 52 0.99
72 0.411 0.181 0.087- 53 0.99
73 0.856 0.183 0.664- 54 1.00
74 0.339 0.795 0.309-
75 0.337 0.680 0.408- 66 1.02 67 1.03 40 1.70
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.017666550 0.461031820 0.075557360
0.005988400 0.542312390 0.434142180
0.269450600 0.463517810 0.194829410
0.260068710 0.542081570 0.313484980
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.009627120 0.464535300 0.555778920
0.015864100 0.540133520 0.956530540
0.254276650 0.468412100 0.690858960
0.239440830 0.550681250 0.814555030
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.508316190 0.466869250 0.054342790
0.514032600 0.544280290 0.434317750
0.752237820 0.462254530 0.191486980
0.759740680 0.539789180 0.306637750
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.503725980 0.465907550 0.559910580
0.487176690 0.552378920 0.941261510
0.759283950 0.464268870 0.679434010
0.753803270 0.529351700 0.843086980
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.108164020 0.667338930 0.786853450
0.525402800 0.665394730 0.482833270
0.187688380 0.609746580 0.743066400
0.529397370 0.601650250 0.512054160
0.980819780 0.592934720 0.530168440
0.271537220 0.595260700 0.217353390
0.026988200 0.591541080 0.055001940
0.767021720 0.590369560 0.204119210
0.508608630 0.603376790 0.039290590
0.708239800 0.473642190 0.932332290
0.985225790 0.183585850 0.529454600
0.246759160 0.183307780 0.220794110
0.180819020 0.177407320 0.790385960
0.778270800 0.182470020 0.229842680
0.511382700 0.184854370 0.029881470
0.819110060 0.180995880 0.753073100
0.258212070 0.699843350 0.921786480
0.746538950 0.688159440 0.388258470
0.857478060 0.660430300 0.850437830
0.538516190 0.706058800 0.645733740
0.088246920 0.717693570 0.642689880
0.077924610 0.601470620 0.585434110
0.171144180 0.596556840 0.155657680
0.921160680 0.594615550 0.111968880
0.665537260 0.596291240 0.147229670
0.415018930 0.604852270 0.104644420
0.812962690 0.451161940 0.949802390
0.296504760 0.718312620 0.403058440
0.302485570 0.658995760 0.331389400
0.995188000 0.149165030 0.490029730
0.129084800 0.173007230 0.195238650
0.054540700 0.172471910 0.774674860
0.695650560 0.178500990 0.160363890
0.410947550 0.181025430 0.086879580
0.856025960 0.182875580 0.664480280
0.338977360 0.794750830 0.309178140
0.336789360 0.680187840 0.408494070
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189
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 = 272160
max r-space proj IRMAX = 2477 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 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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 : 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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01766655 0.46103182 0.07555736
0.00598840 0.54231239 0.43414218
0.26945060 0.46351781 0.19482941
0.26006871 0.54208157 0.31348498
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.00962712 0.46453530 0.55577892
0.01586410 0.54013352 0.95653054
0.25427665 0.46841210 0.69085896
0.23944083 0.55068125 0.81455503
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.50831619 0.46686925 0.05434279
0.51403260 0.54428029 0.43431775
0.75223782 0.46225453 0.19148698
0.75974068 0.53978918 0.30663775
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.50372598 0.46590755 0.55991058
0.48717669 0.55237892 0.94126151
0.75928395 0.46426887 0.67943401
0.75380327 0.52935170 0.84308698
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.10816402 0.66733893 0.78685345
0.52540280 0.66539473 0.48283327
0.18768838 0.60974658 0.74306640
0.52939737 0.60165025 0.51205416
0.98081978 0.59293472 0.53016844
0.27153722 0.59526070 0.21735339
0.02698820 0.59154108 0.05500194
0.76702172 0.59036956 0.20411921
0.50860863 0.60337679 0.03929059
0.70823980 0.47364219 0.93233229
0.98522579 0.18358585 0.52945460
0.24675916 0.18330778 0.22079411
0.18081902 0.17740732 0.79038596
0.77827080 0.18247002 0.22984268
0.51138270 0.18485437 0.02988147
0.81911006 0.18099588 0.75307310
0.25821207 0.69984335 0.92178648
0.74653895 0.68815944 0.38825847
0.85747806 0.66043030 0.85043783
0.53851619 0.70605880 0.64573374
0.08824692 0.71769357 0.64268988
0.07792461 0.60147062 0.58543411
0.17114418 0.59655684 0.15565768
0.92116068 0.59461555 0.11196888
0.66553726 0.59629124 0.14722967
0.41501893 0.60485227 0.10464442
0.81296269 0.45116194 0.94980239
0.29650476 0.71831262 0.40305844
0.30248557 0.65899576 0.33138940
0.99518800 0.14916503 0.49002973
0.12908480 0.17300723 0.19523865
0.05454070 0.17247191 0.77467486
0.69565056 0.17850099 0.16036389
0.41094755 0.18102543 0.08687958
0.85602596 0.18287558 0.66448028
0.33897736 0.79475083 0.30917814
0.33678936 0.68018784 0.40849407
position of ions in cartesian coordinates (Angst):
0.13538054 11.67618408 0.81883476
0.04588971 13.73471205 4.70491168
2.06482689 11.73914476 2.11141697
1.99293253 13.72886626 3.39731823
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.07377358 11.76491391 6.02312066
0.12156818 13.67952955 10.36617016
1.94854740 11.86309853 7.48701817
1.83485902 13.94666347 8.82754464
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
3.89527780 11.82402400 0.58892694
3.93908322 13.78455148 4.70681438
5.76447364 11.70715068 2.07519419
5.82196880 13.67080873 3.32311302
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.86010256 11.79966779 6.06789653
3.73328369 13.98965900 10.20069571
5.81846884 11.75816626 7.36320302
5.77646984 13.40646702 9.13675280
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.82887170 16.90115921 8.52733542
4.02621420 16.85192001 5.23258968
1.43827482 15.44256383 8.05280377
4.05682499 15.23751456 5.54926407
7.51612006 15.01678331 5.74557323
2.08081687 15.07569154 2.35551520
0.20681328 14.98148770 0.59607032
5.87776414 14.95181755 2.21209295
3.89751879 15.28124126 0.42580234
5.42731241 11.99555683 10.10392743
7.54988375 4.64953195 5.73783716
1.89094012 4.64248950 2.39280318
1.38563423 4.49305327 8.56561815
5.96396697 4.62127222 2.49086488
3.91877677 4.68165875 0.32383326
6.27692230 4.58393786 8.16124898
1.97870491 17.72437265 9.98963975
5.72080263 17.42846361 4.20765799
6.57094012 16.72618986 9.21641588
4.12670342 17.88178638 6.99798443
0.67624497 18.17645089 6.96499733
0.59714408 15.23296522 6.34450166
1.31149497 15.10851784 1.68690275
7.05894641 15.05935234 1.21343586
5.10007858 15.10179120 1.59556621
3.18033156 15.31860956 1.13405879
6.22981439 11.42621752 10.29325545
2.27214563 18.19212908 4.36804911
2.31797717 16.68985842 3.59135309
7.62622516 3.77778338 5.31057959
0.98918973 4.38161571 2.11585201
0.41795084 4.36805809 8.39535287
5.33083981 4.52075177 1.73790517
3.14913217 4.58468625 0.94153660
6.55981253 4.63154351 7.20114556
2.59761741 20.12801847 3.35064389
2.58085054 17.22657327 4.42695645
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 477764. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8396. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2346
Maximum index for augmentation-charges 1517 (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 : 3141
total energy-change (2. order) : 0.1798329E+04 (-0.1020676E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -34870.50751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.99687309
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01696829
eigenvalues EBANDS = -368.81785170
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1798.32930980 eV
energy without entropy = 1798.31234151 energy(sigma->0) = 1798.32365371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1913406E+04 (-0.1835835E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -34870.50751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.99687309
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00977829
eigenvalues EBANDS = -2282.19716511
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.07675019 eV
energy without entropy = -115.06697190 energy(sigma->0) = -115.07349076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.2916959E+03 (-0.2879514E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -34870.50751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.99687309
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.06577053
eigenvalues EBANDS = -2573.83711368
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77269099 eV
energy without entropy = -406.70692047 energy(sigma->0) = -406.75076748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.1290876E+02 (-0.1285700E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -34870.50751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.99687309
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.07227608
eigenvalues EBANDS = -2586.73936613
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.68144900 eV
energy without entropy = -419.60917292 energy(sigma->0) = -419.65735697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.4669447E+00 (-0.4666995E+00)
number of electron 299.0000079 magnetization 0.4601460
augmentation part -2.2961996 magnetization -0.1520045
Broyden mixing:
rms(total) = 0.40701E+01 rms(broyden)= 0.40676E+01
rms(prec ) = 0.42264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -34870.50751206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.99687309
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.07245735
eigenvalues EBANDS = -2587.20612956
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.14839370 eV
energy without entropy = -420.07593635 energy(sigma->0) = -420.12424125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.2523469E+02 (-0.1356545E+02)
number of electron 299.0000072 magnetization 0.4199737
augmentation part -3.9470574 magnetization 0.3989015
Broyden mixing:
rms(total) = 0.25207E+01 rms(broyden)= 0.25200E+01
rms(prec ) = 0.25964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35197.19993406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.66178777
PAW double counting = 16584.22331871 -15914.15284738
entropy T*S EENTRO = 0.05673575
eigenvalues EBANDS = -2251.48628125
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.91369892 eV
energy without entropy = -394.97043468 energy(sigma->0) = -394.93261084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.5925963E+00 (-0.2508211E+01)
number of electron 299.0000064 magnetization 0.3944650
augmentation part -4.3799034 magnetization 0.2250195
Broyden mixing:
rms(total) = 0.13439E+01 rms(broyden)= 0.13436E+01
rms(prec ) = 0.14287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
0.8555 1.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35304.29742504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.16381160
PAW double counting = 23391.14218877 -22722.19354706
entropy T*S EENTRO = -0.05023437
eigenvalues EBANDS = -2148.25461062
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50629519 eV
energy without entropy = -395.45606082 energy(sigma->0) = -395.48955040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) : 0.1709806E+01 (-0.6785344E+00)
number of electron 299.0000068 magnetization 0.3590183
augmentation part -4.3727597 magnetization 0.3459033
Broyden mixing:
rms(total) = 0.89649E+00 rms(broyden)= 0.89626E+00
rms(prec ) = 0.10295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
1.5569 1.0479 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35299.20936254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.23136175
PAW double counting = 26674.00920496 -26005.19878295
entropy T*S EENTRO = 0.05679601
eigenvalues EBANDS = -2153.66922842
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79648966 eV
energy without entropy = -393.85328566 energy(sigma->0) = -393.81542166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.2159532E+00 (-0.3046373E+01)
number of electron 299.0000064 magnetization 0.3242575
augmentation part -4.1829380 magnetization 0.1437747
Broyden mixing:
rms(total) = 0.58865E+00 rms(broyden)= 0.58831E+00
rms(prec ) = 0.70021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.2659 0.9830 0.9830 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35336.95001095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.59982444
PAW double counting = 28472.78630427 -27804.22993769
entropy T*S EENTRO = -0.04436339
eigenvalues EBANDS = -2117.15778104
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.01244283 eV
energy without entropy = -393.96807943 energy(sigma->0) = -393.99765503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) : 0.1135081E+01 (-0.1156309E+00)
number of electron 299.0000067 magnetization 0.2924884
augmentation part -4.2090089 magnetization 0.4148668
Broyden mixing:
rms(total) = 0.39782E+00 rms(broyden)= 0.39752E+00
rms(prec ) = 0.48735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.3593 1.0598 1.0598 0.8066 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35355.34142163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.28980452
PAW double counting = 30324.76122248 -29656.53253353
entropy T*S EENTRO = -0.02593253
eigenvalues EBANDS = -2100.01202263
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.87736178 eV
energy without entropy = -392.85142925 energy(sigma->0) = -392.86871760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.1547292E+00 (-0.6633742E+00)
number of electron 299.0000064 magnetization 0.2749208
augmentation part -4.1722069 magnetization 0.0469336
Broyden mixing:
rms(total) = 0.40817E+00 rms(broyden)= 0.40791E+00
rms(prec ) = 0.51117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.5179 1.1909 1.1909 0.8592 0.4707 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35375.83933196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76856447
PAW double counting = 30369.27837716 -29701.11028235
entropy T*S EENTRO = -0.05443646
eigenvalues EBANDS = -2080.05850336
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.03209095 eV
energy without entropy = -392.97765449 energy(sigma->0) = -393.01394546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) : 0.1716765E+00 (-0.1304971E+00)
number of electron 299.0000066 magnetization 0.2734686
augmentation part -4.2276665 magnetization 0.9428679
Broyden mixing:
rms(total) = 0.35057E+00 rms(broyden)= 0.35038E+00
rms(prec ) = 0.35240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
2.5182 1.1904 1.1904 0.8574 0.4699 0.3036 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35369.75086606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.00610728
PAW double counting = 30296.93046255 -29628.74216251
entropy T*S EENTRO = -0.03497722
eigenvalues EBANDS = -2086.25250003
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.86041446 eV
energy without entropy = -392.82543724 energy(sigma->0) = -392.84875539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) : 0.1020395E-01 (-0.3056148E-02)
number of electron 299.0000066 magnetization 0.2735665
augmentation part -4.2486917 magnetization 0.9792105
Broyden mixing:
rms(total) = 0.36324E+00 rms(broyden)= 0.36323E+00
rms(prec ) = 0.36603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
2.5457 1.1961 1.1961 0.8743 0.4743 0.3049 0.0821 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35369.63617290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02564419
PAW double counting = 30290.22675515 -29622.03679006
entropy T*S EENTRO = -0.02923894
eigenvalues EBANDS = -2086.38392948
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.85021051 eV
energy without entropy = -392.82097157 energy(sigma->0) = -392.84046420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) : 0.2171672E-02 (-0.2361478E-03)
number of electron 299.0000066 magnetization 0.2746817
augmentation part -4.2534246 magnetization 0.9794632
Broyden mixing:
rms(total) = 0.36538E+00 rms(broyden)= 0.36538E+00
rms(prec ) = 0.36848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
2.5480 1.1946 1.1946 0.8775 0.4753 0.3057 0.1674 0.1294 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35370.14050177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07272380
PAW double counting = 30338.12867381 -29669.94811002
entropy T*S EENTRO = -0.02897369
eigenvalues EBANDS = -2085.91537250
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.84803884 eV
energy without entropy = -392.81906515 energy(sigma->0) = -392.83838094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.7418625E-02 (-0.2277215E-03)
number of electron 299.0000066 magnetization 0.2503129
augmentation part -4.2588455 magnetization 1.0236818
Broyden mixing:
rms(total) = 0.40010E+00 rms(broyden)= 0.40009E+00
rms(prec ) = 0.40398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
2.5349 1.2167 1.2167 0.6302 0.6302 0.8613 0.5508 0.3435 0.3074 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35370.37555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.11823267
PAW double counting = 30415.57805010 -29747.40068061
entropy T*S EENTRO = -0.01344901
eigenvalues EBANDS = -2085.74557995
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.85545746 eV
energy without entropy = -392.84200845 energy(sigma->0) = -392.85097446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.5974300E-02 (-0.3673068E-02)
number of electron 299.0000066 magnetization 0.1833492
augmentation part -4.2397917 magnetization 0.9576344
Broyden mixing:
rms(total) = 0.36189E+00 rms(broyden)= 0.36189E+00
rms(prec ) = 0.36653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.4991 0.9717 0.9717 1.2339 1.2339 0.7332 0.5967 0.5967 0.4273 0.2929
0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35368.30739578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89410761
PAW double counting = 29872.76851361 -29204.52619325
entropy T*S EENTRO = -0.01928781
eigenvalues EBANDS = -2087.65469768
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.86143176 eV
energy without entropy = -392.84214395 energy(sigma->0) = -392.85500249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.8975600E-01 (-0.2603344E-01)
number of electron 299.0000066 magnetization 0.1349077
augmentation part -4.1756277 magnetization 0.9305026
Broyden mixing:
rms(total) = 0.39155E+00 rms(broyden)= 0.39154E+00
rms(prec ) = 0.39601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
2.4683 1.1037 1.1037 1.2344 1.2344 0.7179 0.7179 0.7415 0.5903 0.3716
0.2949 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35365.62591545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.40683649
PAW double counting = 28777.38943053 -28109.01171953
entropy T*S EENTRO = -0.02036019
eigenvalues EBANDS = -2090.07298115
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.95118777 eV
energy without entropy = -392.93082758 energy(sigma->0) = -392.94440104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) :-0.7160688E-01 (-0.9681794E-02)
number of electron 299.0000067 magnetization 0.1067374
augmentation part -4.1447918 magnetization 0.9012952
Broyden mixing:
rms(total) = 0.42983E+00 rms(broyden)= 0.42982E+00
rms(prec ) = 0.43428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
2.4686 1.0928 1.0928 1.2318 1.2318 0.7204 0.7204 0.7450 0.5936 0.3731
0.2949 0.2949 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35367.32524500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.33308867
PAW double counting = 28434.43976381 -27766.01788927
entropy T*S EENTRO = -0.02124219
eigenvalues EBANDS = -2088.41479221
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.02279465 eV
energy without entropy = -393.00155246 energy(sigma->0) = -393.01571392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.3344470E-01 (-0.2176700E-02)
number of electron 299.0000067 magnetization -0.0056480
augmentation part -4.1282524 magnetization 0.7738969
Broyden mixing:
rms(total) = 0.45431E+00 rms(broyden)= 0.45431E+00
rms(prec ) = 0.45888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
2.5395 1.1677 1.1677 1.3001 1.3001 1.1143 1.1143 0.8004 0.6809 0.6809
0.5953 0.3848 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35368.26158848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.28134579
PAW double counting = 28198.43977822 -27529.98611195
entropy T*S EENTRO = -0.02705077
eigenvalues EBANDS = -2087.48613370
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05623935 eV
energy without entropy = -393.02918858 energy(sigma->0) = -393.04722242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4341210E-01 (-0.5852031E-02)
number of electron 299.0000066 magnetization -0.0501059
augmentation part -4.1431963 magnetization 0.6662908
Broyden mixing:
rms(total) = 0.31672E+00 rms(broyden)= 0.31672E+00
rms(prec ) = 0.32030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
2.6288 1.1604 1.1604 1.3800 1.3800 1.1654 1.1654 0.8947 0.8947 0.6552
0.6552 0.5038 0.3868 0.2955 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35384.07488571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.85425382
PAW double counting = 28601.29376103 -27932.89768479
entropy T*S EENTRO = -0.03000964
eigenvalues EBANDS = -2072.22860769
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.09965145 eV
energy without entropy = -393.06964181 energy(sigma->0) = -393.08964823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.6414997E-01 (-0.2155119E-01)
number of electron 299.0000066 magnetization -0.1171932
augmentation part -4.1927668 magnetization 0.5292349
Broyden mixing:
rms(total) = 0.12292E+00 rms(broyden)= 0.12289E+00
rms(prec ) = 0.12456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.7125 1.1592 1.1592 1.4425 1.4425 1.5570 1.0208 1.0208 1.0385 0.5869
0.5869 0.6560 0.5651 0.3856 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35395.53463491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38629655
PAW double counting = 29632.93846627 -28964.65457045
entropy T*S EENTRO = -0.02803695
eigenvalues EBANDS = -2061.25484347
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.16380142 eV
energy without entropy = -393.13576447 energy(sigma->0) = -393.15445577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) :-0.8000790E-01 (-0.4477996E-02)
number of electron 299.0000066 magnetization -0.1671849
augmentation part -4.2116677 magnetization 0.4188980
Broyden mixing:
rms(total) = 0.79992E-01 rms(broyden)= 0.79984E-01
rms(prec ) = 0.81660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.5874 1.1591 1.1591 1.6768 1.6768 1.3162 1.2768 1.0565 1.0565 0.7097
0.7097 0.5861 0.5861 0.5198 0.3860 0.2955 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.77789764
-Hartree energ DENC = -35401.22544320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.47671757
PAW double counting = 29743.95147200 -29075.67341794
entropy T*S EENTRO = -0.02634855
eigenvalues EBANDS = -2055.73031073
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.24380932 eV
energy without entropy = -393.21746077 energy(sigma->0) = -393.23502647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------