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 2024.09.16 20:06:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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
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 0.020 0.462 0.075- 3 2.33 12 2.38 22 2.40 18 2.41
2 0.010 0.543 0.434- 43 1.68 23 2.34 4 2.35 11 2.37
3 0.274 0.464 0.193- 1 2.33 10 2.33 4 2.37 20 2.39
4 0.264 0.542 0.313- 44 1.71 2 2.35 3 2.37 21 2.37
5 0.003 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.253 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.003 0.311 0.063- 8 2.34 27 2.34 18 2.37
8 0.253 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.387 0.436- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.253 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.012 0.465 0.555- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.017 0.541 0.957- 45 1.69 14 2.31 33 2.37 1 2.38
13 0.256 0.469 0.691- 11 2.38 30 2.39 19 2.45 14 2.48
14 0.240 0.552 0.815- 41 1.73 12 2.31 31 2.34 13 2.48
15 0.253 0.238 0.817- 51 1.63 34 2.29 17 2.33
16 0.003 0.311 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.003 0.387 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.253 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.512 0.468 0.051- 48 2.00 3 2.39 37 2.39 22 2.40 31 2.49
21 0.519 0.545 0.436- 42 1.71 23 2.34 4 2.37 30 2.40
22 0.754 0.463 0.191- 23 2.32 29 2.32 1 2.40 20 2.40
23 0.764 0.540 0.306- 46 1.70 22 2.32 2 2.34 21 2.34
24 0.503 0.238 0.432- 6 2.29 25 2.29
25 0.753 0.238 0.317- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.503 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.387 0.436- 10 2.34 29 2.34 30 2.41
29 0.753 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.505 0.466 0.560- 32 2.36 13 2.39 21 2.40 28 2.41
31 0.487 0.554 0.941- 47 1.68 14 2.34 33 2.38 20 2.49
32 0.762 0.465 0.680- 11 2.34 30 2.36 33 2.43 38 2.45
33 0.755 0.531 0.843- 48 1.75 12 2.37 31 2.38 32 2.43
34 0.503 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.753 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.753 0.311 0.686- 35 2.33 16 2.34 38 2.37
37 0.503 0.387 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.753 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.107 0.668 0.788- 41 1.66 59 2.03 55 2.03 57 2.04
40 0.513 0.665 0.475- 42 1.67 75 1.70 58 2.02 56 2.06
41 0.183 0.610 0.743- 39 1.66 14 1.73
42 0.545 0.602 0.515- 40 1.67 21 1.71
43 0.989 0.595 0.529- 60 0.94 2 1.68
44 0.276 0.594 0.213- 61 1.03 4 1.71
45 0.029 0.593 0.055- 62 1.02 12 1.69
46 0.771 0.591 0.203- 63 1.00 23 1.70
47 0.511 0.604 0.040- 64 1.01 31 1.68
48 0.710 0.475 0.933- 65 1.00 33 1.75 20 2.00
49 0.987 0.184 0.529- 68 0.97 5 1.72
50 0.247 0.184 0.219- 69 0.98 6 1.72
51 0.183 0.178 0.790- 70 0.99 15 1.63
52 0.782 0.183 0.228- 71 0.99 25 1.69
53 0.514 0.186 0.030- 72 0.99 34 1.70
54 0.821 0.182 0.753- 73 1.00 35 1.67
55 0.260 0.700 0.921- 39 2.03
56 0.729 0.689 0.377- 40 2.06
57 0.857 0.662 0.852- 39 2.04
58 0.533 0.705 0.636- 40 2.02
59 0.085 0.719 0.643- 39 2.03
60 0.078 0.600 0.588- 43 0.94
61 0.171 0.597 0.154- 44 1.03
62 0.923 0.596 0.112- 45 1.02
63 0.669 0.598 0.148- 46 1.00
64 0.417 0.606 0.105- 47 1.01
65 0.813 0.452 0.947- 48 1.00
66 0.238 0.706 0.425- 75 0.97
67 0.302 0.657 0.330- 75 0.99
68 0.998 0.150 0.490- 49 0.97
69 0.129 0.174 0.194- 50 0.98
70 0.057 0.173 0.773- 51 0.99
71 0.699 0.179 0.159- 52 0.99
72 0.413 0.182 0.086- 53 0.99
73 0.858 0.183 0.664- 54 1.00
74 0.309 0.766 0.338-
75 0.317 0.678 0.407- 66 0.97 67 0.99 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)
0.020135250 0.461524010 0.075285320
0.009908840 0.543432950 0.433690530
0.274206050 0.463682250 0.193351660
0.263924680 0.541853050 0.312612420
0.002721620 0.237846320 0.431983230
0.252721620 0.237846320 0.316997830
0.002721620 0.310763680 0.062600370
0.252721620 0.310763680 0.186380690
0.002721620 0.387267810 0.436212820
0.252721620 0.387267810 0.312768240
0.011873730 0.465452510 0.555254550
0.017399850 0.540824470 0.956794990
0.255767690 0.469085520 0.691428650
0.239855990 0.551528040 0.814567470
0.252721620 0.237846320 0.816997830
0.002721620 0.310763680 0.562600370
0.252721620 0.310763680 0.686380690
0.002721620 0.387267810 0.936212820
0.252721620 0.387267810 0.812768240
0.512377760 0.467707960 0.051449060
0.519262340 0.544732510 0.435568460
0.754192310 0.462957500 0.191418760
0.764157860 0.540233900 0.306495400
0.502721620 0.237846320 0.431983230
0.752721620 0.237846320 0.316997830
0.502721620 0.310763680 0.062600370
0.752721620 0.310763680 0.186380690
0.502721620 0.387267810 0.436212820
0.752721620 0.387267810 0.312768240
0.505358950 0.466226190 0.560001690
0.487417250 0.553597520 0.940841490
0.761774650 0.465241540 0.679868330
0.754878460 0.530840330 0.842979710
0.502721620 0.237846320 0.931983230
0.752721620 0.237846320 0.816997830
0.752721620 0.310763680 0.686380690
0.502721620 0.387267810 0.936212820
0.752721620 0.387267810 0.812768240
0.106771550 0.668457920 0.787696480
0.512672150 0.665483990 0.474974910
0.182965340 0.610219880 0.743231550
0.545389650 0.602452270 0.514655150
0.989028480 0.595240050 0.529375590
0.275975250 0.594314570 0.212950690
0.028757580 0.592558920 0.054878090
0.771154570 0.590518970 0.203074640
0.511242100 0.604091960 0.039796110
0.710084290 0.475099590 0.932653340
0.987492310 0.184152830 0.528710420
0.247304750 0.184464220 0.218944570
0.183046910 0.177931420 0.790315130
0.781537360 0.183445950 0.228372770
0.514064570 0.185776340 0.030392350
0.821250270 0.181548530 0.752844030
0.260051780 0.700159030 0.921259670
0.729208160 0.689303850 0.376883580
0.857489860 0.662228110 0.852089720
0.532628870 0.704944060 0.636429960
0.085352320 0.718922010 0.643015640
0.077646160 0.599878700 0.587699770
0.171456460 0.596919240 0.153865110
0.922886770 0.595789040 0.112185930
0.668637580 0.597657650 0.148398610
0.417034480 0.605924750 0.104635480
0.813151130 0.451512210 0.947401740
0.237927350 0.706489580 0.425475220
0.301823760 0.656821310 0.329755000
0.998081880 0.149689840 0.489806070
0.129332420 0.174446870 0.194235720
0.057266800 0.173041790 0.773311940
0.698994500 0.178962930 0.159161160
0.412526640 0.181566290 0.086208430
0.857620270 0.183479500 0.664277820
0.309220040 0.766112490 0.338117460
0.316875990 0.677732340 0.406571640
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)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
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 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02013525 0.46152401 0.07528532
0.00990884 0.54343295 0.43369053
0.27420605 0.46368225 0.19335166
0.26392468 0.54185305 0.31261242
0.00272162 0.23784632 0.43198323
0.25272162 0.23784632 0.31699783
0.00272162 0.31076368 0.06260037
0.25272162 0.31076368 0.18638069
0.00272162 0.38726781 0.43621282
0.25272162 0.38726781 0.31276824
0.01187373 0.46545251 0.55525455
0.01739985 0.54082447 0.95679499
0.25576769 0.46908552 0.69142865
0.23985599 0.55152804 0.81456747
0.25272162 0.23784632 0.81699783
0.00272162 0.31076368 0.56260037
0.25272162 0.31076368 0.68638069
0.00272162 0.38726781 0.93621282
0.25272162 0.38726781 0.81276824
0.51237776 0.46770796 0.05144906
0.51926234 0.54473251 0.43556846
0.75419231 0.46295750 0.19141876
0.76415786 0.54023390 0.30649540
0.50272162 0.23784632 0.43198323
0.75272162 0.23784632 0.31699783
0.50272162 0.31076368 0.06260037
0.75272162 0.31076368 0.18638069
0.50272162 0.38726781 0.43621282
0.75272162 0.38726781 0.31276824
0.50535895 0.46622619 0.56000169
0.48741725 0.55359752 0.94084149
0.76177465 0.46524154 0.67986833
0.75487846 0.53084033 0.84297971
0.50272162 0.23784632 0.93198323
0.75272162 0.23784632 0.81699783
0.75272162 0.31076368 0.68638069
0.50272162 0.38726781 0.93621282
0.75272162 0.38726781 0.81276824
0.10677155 0.66845792 0.78769648
0.51267215 0.66548399 0.47497491
0.18296534 0.61021988 0.74323155
0.54538965 0.60245227 0.51465515
0.98902848 0.59524005 0.52937559
0.27597525 0.59431457 0.21295069
0.02875758 0.59255892 0.05487809
0.77115457 0.59051897 0.20307464
0.51124210 0.60409196 0.03979611
0.71008429 0.47509959 0.93265334
0.98749231 0.18415283 0.52871042
0.24730475 0.18446422 0.21894457
0.18304691 0.17793142 0.79031513
0.78153736 0.18344595 0.22837277
0.51406457 0.18577634 0.03039235
0.82125027 0.18154853 0.75284403
0.26005178 0.70015903 0.92125967
0.72920816 0.68930385 0.37688358
0.85748986 0.66222811 0.85208972
0.53262887 0.70494406 0.63642996
0.08535232 0.71892201 0.64301564
0.07764616 0.59987870 0.58769977
0.17145646 0.59691924 0.15386511
0.92288677 0.59578904 0.11218593
0.66863758 0.59765765 0.14839861
0.41703448 0.60592475 0.10463548
0.81315113 0.45151221 0.94740174
0.23792735 0.70648958 0.42547522
0.30182376 0.65682131 0.32975500
0.99808188 0.14968984 0.48980607
0.12933242 0.17444687 0.19423572
0.05726680 0.17304179 0.77331194
0.69899450 0.17896293 0.15916116
0.41252664 0.18156629 0.08620843
0.85762027 0.18347950 0.66427782
0.30922004 0.76611249 0.33811746
0.31687599 0.67773234 0.40657164
position of ions in cartesian coordinates (Angst):
0.15429843 11.68864938 0.81588659
0.07593243 13.76309158 4.70001703
2.10126838 11.74330940 2.09540221
2.02248122 13.72307871 3.38786207
0.02085605 6.02374347 4.68151458
1.93663105 6.02374347 3.43538790
0.02085605 7.87046311 0.67841649
1.93663105 7.87046311 2.01985600
0.02085605 9.80802201 4.72735175
1.93663105 9.80802201 3.38955074
0.09098958 11.78814336 6.01743792
0.13333679 13.69702869 10.36903607
1.95997339 11.88015370 7.49319205
1.83804044 13.96810945 8.82767946
1.93663105 6.02374347 8.85401790
0.02085605 7.87046311 6.09704649
1.93663105 7.87046311 7.43848600
0.02085605 9.80802201 10.14598175
1.93663105 9.80802201 8.80818074
3.92640201 11.84526534 0.55756684
3.97915924 13.79600449 4.72036865
5.77945109 11.72495424 2.07445487
5.85581810 13.68207180 3.32157034
3.85240605 6.02374347 4.68151458
5.76818105 6.02374347 3.43538790
3.85240605 7.87046311 0.67841649
5.76818105 7.87046311 2.01985600
3.85240605 9.80802201 4.72735175
5.76818105 9.80802201 3.38955074
3.87261617 11.80773773 6.06888391
3.73512713 14.02052151 10.19614385
5.83755532 11.78280029 7.36790986
5.78470913 13.44416837 9.13559029
3.85240605 6.02374347 10.10014458
5.76818105 6.02374347 8.85401790
5.76818105 7.87046311 7.43848600
3.85240605 9.80802201 10.14598175
5.76818105 9.80802201 8.80818074
0.81820106 16.92949897 8.53647155
3.92865795 16.85418063 5.14742659
1.40208170 15.45455072 8.05459355
4.17937543 15.25782668 5.57745167
7.57902415 15.07516855 5.73698091
2.11482594 15.05172966 2.30780199
0.22037221 15.00726572 0.59472813
5.90943459 14.95560154 2.20077267
3.91769934 15.29935380 0.43128079
5.44144692 12.03246724 10.10740674
7.56725232 4.66389140 5.72977229
1.89512103 4.67177773 2.37275923
1.40270678 4.50632673 8.56485055
5.98899894 4.64598882 2.47493509
3.93932821 4.70500874 0.32936980
6.29332294 4.59793438 8.15876649
1.99280280 17.73236763 9.98393057
5.58799505 17.45744717 4.08438535
6.57103055 16.77172156 9.23431784
4.08158829 17.85355425 6.89715695
0.65406336 18.20756261 6.96852767
0.59501029 15.19264793 6.36905521
1.31388800 15.11769606 1.66747620
7.07217361 15.08907238 1.21578809
5.12383664 15.13639718 1.60823432
3.19577692 15.34577140 1.13396190
6.23125842 11.43508853 10.26723898
1.82326108 17.89269640 4.61098558
2.31290566 16.63478786 3.57364067
7.64840125 3.79107483 5.30815573
0.99108727 4.41807632 2.10498300
0.43884122 4.38249098 8.38058255
5.35646475 4.53245096 1.72487087
3.16123289 4.59838417 0.93426317
6.57202989 4.64683851 7.19895145
2.36958409 19.40271814 3.66426682
2.42825240 17.16438479 4.40612257
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1295843. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8410. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. 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 2351
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1827118E+04 (-0.1019460E+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 = 23558.10523477
-Hartree energ DENC = -35034.71743596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.34183998
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02686433
eigenvalues EBANDS = -344.44779435
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1827.11791463 eV
energy without entropy = 1827.14477896 energy(sigma->0) = 1827.12686941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.1937349E+04 (-0.1863484E+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 = 23558.10523477
-Hartree energ DENC = -35034.71743596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.34183998
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04855462
eigenvalues EBANDS = -2281.77488338
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.23086468 eV
energy without entropy = -110.18231006 energy(sigma->0) = -110.21467981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.2961659E+03 (-0.2925395E+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 = 23558.10523477
-Hartree energ DENC = -35034.71743596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.34183998
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.07824593
eigenvalues EBANDS = -2577.91112304
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.39679565 eV
energy without entropy = -406.31854972 energy(sigma->0) = -406.37071368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1342367E+02 (-0.1336554E+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 = 23558.10523477
-Hartree energ DENC = -35034.71743596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.34183998
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.08085502
eigenvalues EBANDS = -2591.33218311
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.82046482 eV
energy without entropy = -419.73960979 energy(sigma->0) = -419.79351314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.4864029E+00 (-0.4861282E+00)
number of electron 299.0000027 magnetization 0.4606115
augmentation part -2.2778603 magnetization -0.1551425
Broyden mixing:
rms(total) = 0.40762E+01 rms(broyden)= 0.40737E+01
rms(prec ) = 0.42337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35034.71743596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.34183998
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.08083050
eigenvalues EBANDS = -2591.81861057
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.30686775 eV
energy without entropy = -420.22603725 energy(sigma->0) = -420.27992425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.2517621E+02 (-0.1411957E+02)
number of electron 299.0000027 magnetization 0.4335967
augmentation part -3.9306840 magnetization 0.2607771
Broyden mixing:
rms(total) = 0.25122E+01 rms(broyden)= 0.25114E+01
rms(prec ) = 0.25842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35366.16107471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.00862928
PAW double counting = 16561.25014967 -15891.18297930
entropy T*S EENTRO = 0.00411677
eigenvalues EBANDS = -2251.36035775
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.13065738 eV
energy without entropy = -395.13477415 energy(sigma->0) = -395.13202963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.7139812E-01 (-0.2035922E+01)
number of electron 299.0000023 magnetization 0.4168514
augmentation part -4.3477982 magnetization 0.1400192
Broyden mixing:
rms(total) = 0.13376E+01 rms(broyden)= 0.13372E+01
rms(prec ) = 0.14278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
0.8633 1.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35459.10760530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.52735371
PAW double counting = 23375.01301118 -22706.06977035
entropy T*S EENTRO = -0.04633293
eigenvalues EBANDS = -2161.68677422
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05925926 eV
energy without entropy = -395.01292632 energy(sigma->0) = -395.04381495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.4606087E+00 (-0.8295914E+00)
number of electron 299.0000027 magnetization 0.3865912
augmentation part -4.3813596 magnetization 0.3117296
Broyden mixing:
rms(total) = 0.86694E+00 rms(broyden)= 0.86666E+00
rms(prec ) = 0.10109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
1.5507 1.0629 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35466.86362426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.68237519
PAW double counting = 26752.64919801 -26083.87770190
entropy T*S EENTRO = 0.01824060
eigenvalues EBANDS = -2155.51799684
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.59865054 eV
energy without entropy = -394.61689115 energy(sigma->0) = -394.60473074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.1212801E+01 (-0.4443689E+00)
number of electron 299.0000024 magnetization 0.3582221
augmentation part -4.1908312 magnetization 0.1143610
Broyden mixing:
rms(total) = 0.56583E+00 rms(broyden)= 0.56544E+00
rms(prec ) = 0.68955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.2465 0.9886 0.9886 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35489.90971432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.93957466
PAW double counting = 28482.26570974 -27813.71388554
entropy T*S EENTRO = -0.04451083
eigenvalues EBANDS = -2132.23388148
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.38584911 eV
energy without entropy = -393.34133828 energy(sigma->0) = -393.37101217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.4141035E+00 (-0.1815977E+01)
number of electron 299.0000026 magnetization 0.3458384
augmentation part -4.2365084 magnetization 0.2070153
Broyden mixing:
rms(total) = 0.52877E+00 rms(broyden)= 0.52836E+00
rms(prec ) = 0.66528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.4679 1.0905 1.0905 0.6745 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35513.18056722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.44368707
PAW double counting = 30272.56052392 -29604.29645706
entropy T*S EENTRO = 0.00920900
eigenvalues EBANDS = -2111.64720697
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79995260 eV
energy without entropy = -393.80916159 energy(sigma->0) = -393.80302226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.7869626E+00 (-0.3573006E-01)
number of electron 299.0000025 magnetization 0.3315595
augmentation part -4.2431188 magnetization 0.2275752
Broyden mixing:
rms(total) = 0.39469E+00 rms(broyden)= 0.39466E+00
rms(prec ) = 0.50711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.4516 1.1200 1.1200 0.6314 0.3662 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35535.49145605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.84851084
PAW double counting = 30349.11454697 -29680.92384089
entropy T*S EENTRO = -0.01425952
eigenvalues EBANDS = -2088.85735000
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.01298999 eV
energy without entropy = -392.99873047 energy(sigma->0) = -393.00823682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1030031E-01 (-0.3817473E+00)
number of electron 299.0000025 magnetization 0.3173979
augmentation part -4.1605333 magnetization 0.1999101
Broyden mixing:
rms(total) = 0.37735E+00 rms(broyden)= 0.37672E+00
rms(prec ) = 0.47104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.4729 1.2060 1.2060 0.8204 0.3891 0.4418 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35541.96678145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93331748
PAW double counting = 30179.05592452 -29510.86156872
entropy T*S EENTRO = -0.06398677
eigenvalues EBANDS = -2082.41045341
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.00268969 eV
energy without entropy = -392.93870292 energy(sigma->0) = -392.98136076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.4939538E-01 (-0.1753261E+00)
number of electron 299.0000026 magnetization 0.3255458
augmentation part -4.2337111 magnetization 0.7734360
Broyden mixing:
rms(total) = 0.30928E+00 rms(broyden)= 0.30903E+00
rms(prec ) = 0.32892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
2.5171 1.2067 1.2067 0.7312 0.4035 0.4436 0.4436 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35540.06696941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.16437833
PAW double counting = 30146.60365238 -29478.40584473
entropy T*S EENTRO = -0.04735135
eigenvalues EBANDS = -2084.51201819
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.95329431 eV
energy without entropy = -392.90594296 energy(sigma->0) = -392.93751052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.2289757E-01 (-0.8617580E-02)
number of electron 299.0000025 magnetization 0.3315240
augmentation part -4.2623300 magnetization 0.4780286
Broyden mixing:
rms(total) = 0.29143E+00 rms(broyden)= 0.29137E+00
rms(prec ) = 0.34485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
2.5094 1.6003 1.1000 0.6823 0.6823 0.4263 0.3972 0.3972 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35539.49818255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.15461398
PAW double counting = 30179.18885355 -29510.99672238
entropy T*S EENTRO = -0.05617035
eigenvalues EBANDS = -2085.03364766
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93039674 eV
energy without entropy = -392.87422639 energy(sigma->0) = -392.91167329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.9211228E-02 (-0.1399736E+00)
number of electron 299.0000025 magnetization 0.3287366
augmentation part -4.1992673 magnetization -0.4276100
Broyden mixing:
rms(total) = 0.27197E+00 rms(broyden)= 0.27146E+00
rms(prec ) = 0.32574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
2.6744 1.8040 1.1191 0.8511 0.8511 0.5840 0.5840 0.3611 0.3611 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35543.49955919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02697385
PAW double counting = 29863.86748683 -29195.62268350
entropy T*S EENTRO = -0.08626451
eigenvalues EBANDS = -2080.93642011
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93960797 eV
energy without entropy = -392.85334346 energy(sigma->0) = -392.91085313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.1398374E-01 (-0.5158609E-02)
number of electron 299.0000025 magnetization 0.3463923
augmentation part -4.1932361 magnetization -0.2545174
Broyden mixing:
rms(total) = 0.24182E+00 rms(broyden)= 0.24180E+00
rms(prec ) = 0.30792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.7163 2.1668 0.9803 0.9803 1.0346 0.8114 0.5382 0.5382 0.3773 0.3773
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35547.42335436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.10463567
PAW double counting = 29808.52943497 -29140.26675834
entropy T*S EENTRO = -0.09187187
eigenvalues EBANDS = -2077.08856895
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92562423 eV
energy without entropy = -392.83375235 energy(sigma->0) = -392.89500027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1951960E-01 (-0.6836218E-01)
number of electron 299.0000025 magnetization 0.3565291
augmentation part -4.2349598 magnetization -0.3160513
Broyden mixing:
rms(total) = 0.14869E+00 rms(broyden)= 0.14828E+00
rms(prec ) = 0.18733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.7421 2.1716 1.2162 1.0016 1.0016 0.6204 0.6204 0.6850 0.5699 0.3790
0.3790 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35546.25075072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.10758161
PAW double counting = 29711.81431922 -29043.52743708
entropy T*S EENTRO = -0.08071268
eigenvalues EBANDS = -2078.27996363
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90610463 eV
energy without entropy = -392.82539194 energy(sigma->0) = -392.87920040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.1583701E-02 (-0.1209493E-02)
number of electron 299.0000025 magnetization 0.3698876
augmentation part -4.2335467 magnetization -0.1465956
Broyden mixing:
rms(total) = 0.13942E+00 rms(broyden)= 0.13938E+00
rms(prec ) = 0.17376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
2.6888 2.2799 1.1374 1.0141 1.0141 0.8071 0.8071 0.2392 0.6632 0.4861
0.4861 0.3821 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35546.96087635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.12046238
PAW double counting = 29714.81747037 -29046.53437045
entropy T*S EENTRO = -0.08099037
eigenvalues EBANDS = -2077.57707517
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90452093 eV
energy without entropy = -392.82353056 energy(sigma->0) = -392.87752414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.2745813E-02 (-0.5269274E-03)
number of electron 299.0000025 magnetization 0.3805382
augmentation part -4.2294673 magnetization -0.2587161
Broyden mixing:
rms(total) = 0.10995E+00 rms(broyden)= 0.10994E+00
rms(prec ) = 0.13933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
2.6232 2.3122 1.1804 1.0223 1.0223 0.8049 0.8049 0.2392 0.5847 0.4723
0.4293 0.4293 0.3553 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35547.28527841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.09765846
PAW double counting = 29678.97568680 -29010.68951526
entropy T*S EENTRO = -0.08362309
eigenvalues EBANDS = -2077.22756227
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90177511 eV
energy without entropy = -392.81815202 energy(sigma->0) = -392.87390075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.4460179E-02 (-0.9203506E-03)
number of electron 299.0000025 magnetization 0.3472290
augmentation part -4.2205751 magnetization -0.3597637
Broyden mixing:
rms(total) = 0.48525E-01 rms(broyden)= 0.48481E-01
rms(prec ) = 0.58045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.7934 2.2929 1.5444 0.8584 0.8584 1.0370 0.9737 0.9737 0.2392 0.5411
0.5411 0.6199 0.5373 0.3789 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35547.93427784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.09007322
PAW double counting = 29666.43113658 -28998.14602391
entropy T*S EENTRO = -0.08980773
eigenvalues EBANDS = -2076.55927391
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89731493 eV
energy without entropy = -392.80750720 energy(sigma->0) = -392.86737902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.1835235E-02 (-0.3341492E-03)
number of electron 299.0000025 magnetization 0.3083285
augmentation part -4.2188417 magnetization -0.2685122
Broyden mixing:
rms(total) = 0.41652E-01 rms(broyden)= 0.41645E-01
rms(prec ) = 0.47600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
2.6193 2.8223 2.3186 0.8475 0.8475 1.0492 0.9714 0.9714 0.2392 0.5491
0.5491 0.5866 0.5866 0.3814 0.3814 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35547.42420746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.08987309
PAW double counting = 29680.52120296 -29012.23518178
entropy T*S EENTRO = -0.09582253
eigenvalues EBANDS = -2077.06220264
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89547970 eV
energy without entropy = -392.79965717 energy(sigma->0) = -392.86353886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.8874735E-03 (-0.3503115E-03)
number of electron 299.0000025 magnetization 0.2481290
augmentation part -4.2194707 magnetization -0.2041221
Broyden mixing:
rms(total) = 0.43849E-01 rms(broyden)= 0.43848E-01
rms(prec ) = 0.50470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
5.2583 2.7944 2.4192 1.0765 1.0017 1.0017 0.8364 0.8364 0.2392 0.6595
0.6595 0.5250 0.5250 0.5517 0.5517 0.3792 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35547.02972245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.08673173
PAW double counting = 29676.88793311 -29008.60117622
entropy T*S EENTRO = -0.10012835
eigenvalues EBANDS = -2077.44908870
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89459223 eV
energy without entropy = -392.79446387 energy(sigma->0) = -392.86121611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.6572003E-03 (-0.7291988E-03)
number of electron 299.0000025 magnetization 0.2102566
augmentation part -4.2204538 magnetization -0.0719314
Broyden mixing:
rms(total) = 0.48998E-01 rms(broyden)= 0.48995E-01
rms(prec ) = 0.59263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
5.7217 2.5465 2.5465 1.3472 0.8808 0.8808 1.0474 1.0474 0.8680 0.8680
0.2392 0.5532 0.5532 0.3801 0.3801 0.5987 0.5109 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35546.42805249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07114612
PAW double counting = 29667.96429107 -28999.67628267
entropy T*S EENTRO = -0.10413454
eigenvalues EBANDS = -2078.03176117
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89393502 eV
energy without entropy = -392.78980049 energy(sigma->0) = -392.85922351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.2181104E-03 (-0.1977339E-03)
number of electron 299.0000025 magnetization 0.1322554
augmentation part -4.2189311 magnetization -0.0813538
Broyden mixing:
rms(total) = 0.42139E-01 rms(broyden)= 0.42138E-01
rms(prec ) = 0.51094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
6.2171 2.6199 2.6199 1.4903 0.9105 0.9105 1.1270 1.1270 1.0484 1.0484
0.2392 0.5875 0.5875 0.3798 0.3798 0.5770 0.5770 0.5361 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35546.87006970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.05833088
PAW double counting = 29659.18014018 -28990.89310240
entropy T*S EENTRO = -0.10551852
eigenvalues EBANDS = -2077.57479225
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89415314 eV
energy without entropy = -392.78863461 energy(sigma->0) = -392.85898029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1356917E-02 (-0.4131177E-03)
number of electron 299.0000025 magnetization 0.0714288
augmentation part -4.2149678 magnetization -0.0321014
Broyden mixing:
rms(total) = 0.18218E-01 rms(broyden)= 0.18199E-01
rms(prec ) = 0.21073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
6.6537 2.6898 2.6898 1.6718 1.3614 0.8869 0.8869 0.2392 1.1668 0.9702
0.9702 0.7187 0.7187 0.5749 0.5749 0.5390 0.5390 0.3799 0.3799 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35548.60032110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.05844233
PAW double counting = 29614.00244943 -28945.71455438
entropy T*S EENTRO = -0.10921443
eigenvalues EBANDS = -2075.84317057
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89551005 eV
energy without entropy = -392.78629563 energy(sigma->0) = -392.85910524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.2768845E-02 (-0.3623252E-03)
number of electron 299.0000025 magnetization 0.0569140
augmentation part -4.2094352 magnetization 0.0764211
Broyden mixing:
rms(total) = 0.36171E-01 rms(broyden)= 0.36140E-01
rms(prec ) = 0.45232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
6.6220 2.8580 2.8580 2.3913 0.8902 0.8902 1.1475 1.1475 0.2392 0.8997
0.8997 0.8600 0.8600 0.5918 0.5918 0.6159 0.6159 0.3799 0.3799 0.5070
0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35550.36847109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07241855
PAW double counting = 29595.47368863 -28927.19036326
entropy T*S EENTRO = -0.11165061
eigenvalues EBANDS = -2074.08475978
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89827890 eV
energy without entropy = -392.78662828 energy(sigma->0) = -392.86106203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.3017035E-02 (-0.1183997E-03)
number of electron 299.0000025 magnetization 0.0519681
augmentation part -4.2083630 magnetization 0.0317341
Broyden mixing:
rms(total) = 0.44114E-01 rms(broyden)= 0.44106E-01
rms(prec ) = 0.56802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
6.6077 2.9313 2.9313 2.3696 1.2437 1.2437 0.9090 0.9090 0.2392 1.0246
1.0246 0.8457 0.8457 0.6771 0.6771 0.5776 0.5776 0.3799 0.3799 0.5335
0.5335 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35551.40186746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07617718
PAW double counting = 29591.36980705 -28923.09052861
entropy T*S EENTRO = -0.11179944
eigenvalues EBANDS = -2073.05394332
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90129593 eV
energy without entropy = -392.78949649 energy(sigma->0) = -392.86402945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1492103E-02 (-0.4552337E-04)
number of electron 299.0000025 magnetization 0.0479084
augmentation part -4.2075767 magnetization 0.0168805
Broyden mixing:
rms(total) = 0.50445E-01 rms(broyden)= 0.50443E-01
rms(prec ) = 0.64852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
6.5560 2.9365 2.9365 2.4711 1.5599 1.5599 0.2392 0.9000 0.9000 1.0043
1.0043 0.8458 0.8458 0.7296 0.7296 0.5791 0.5791 0.3799 0.3799 0.5767
0.5767 0.5063 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35551.81815508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07744628
PAW double counting = 29593.87180966 -28925.59394224
entropy T*S EENTRO = -0.11197447
eigenvalues EBANDS = -2072.63883085
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90278804 eV
energy without entropy = -392.79081357 energy(sigma->0) = -392.86546321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1069202E-03 (-0.2684161E-03)
number of electron 299.0000025 magnetization 0.0360106
augmentation part -4.2125056 magnetization -0.0052992
Broyden mixing:
rms(total) = 0.13187E-01 rms(broyden)= 0.13140E-01
rms(prec ) = 0.16107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
6.5234 3.0734 2.6942 2.6942 1.5721 1.5721 0.2392 0.9009 0.9009 1.0165
1.0165 1.0227 1.0227 0.8056 0.8056 0.5811 0.5811 0.3799 0.3799 0.5768
0.5768 0.6155 0.5089 0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35552.32231388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.08657038
PAW double counting = 29598.62956408 -28930.35098106
entropy T*S EENTRO = -0.11050966
eigenvalues EBANDS = -2072.14586964
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90268112 eV
energy without entropy = -392.79217145 energy(sigma->0) = -392.86584456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1433258E-02 (-0.3594471E-04)
number of electron 299.0000025 magnetization 0.0258940
augmentation part -4.2119004 magnetization -0.0159939
Broyden mixing:
rms(total) = 0.16230E-01 rms(broyden)= 0.16229E-01
rms(prec ) = 0.19738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
6.5154 3.3178 2.8715 2.8715 1.8093 0.2392 0.9125 0.9125 1.1778 1.1778
0.9560 0.9560 0.9367 0.9367 1.0524 0.5791 0.5791 0.3799 0.3799 0.6437
0.6437 0.5620 0.5620 0.5024 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23558.10523477
-Hartree energ DENC = -35552.90889998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.08583737
PAW double counting = 29600.57730240 -28932.29644126
entropy T*S EENTRO = -0.11056393
eigenvalues EBANDS = -2071.56220762
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90411437 eV
energy without entropy = -392.79355044 energy(sigma->0) = -392.86725973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------