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 2024.09.13 16:13:07
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 = 60
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 0.357 0.479 0.129- 58 1.57
2 0.927 0.622 0.427- 66 1.34 67 1.39
3 0.755 0.474 0.268- 22 1.24 23 2.07 29 2.25
4 0.423 0.581 0.367-
5 0.001 0.237 0.432- 6 2.29 25 2.29 16 2.33
6 0.251 0.237 0.317- 5 2.29 24 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 16 2.37
10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.087 0.527 0.437- 56 1.00 23 2.58
12 0.047 0.570 0.993- 57 2.28 40 2.59
13 0.182 0.509 0.786- 44 1.94 40 2.10 20 2.37 32 2.56
14 0.126 0.638 0.746- 39 1.74 31 2.17 57 2.32
15 0.251 0.237 0.817- 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
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37 30 2.40
20 0.885 0.528 0.744- 40 0.62 32 0.64 33 2.27 13 2.37 57 2.38
21 0.926 0.783 0.971-
22 0.883 0.480 0.200- 3 1.24 23 1.55 58 2.51
23 0.913 0.538 0.235- 22 1.55 3 2.07 58 2.35 11 2.58
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 53 1.78 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- 53 1.94 25 2.33 26 2.34 7 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.313- 3 2.25 9 2.34 28 2.34 27 2.37
30 0.457 0.435 0.691- 44 1.11 19 2.40
31 0.392 0.623 0.805- 14 2.17 33 2.57
32 0.875 0.515 0.694- 20 0.64 40 1.23 13 2.56
33 0.708 0.590 0.829- 57 1.41 46 2.09 43 2.16 40 2.17 20 2.27 31 2.57
34 0.501 0.237 0.932- 71 1.67 50 1.73 15 2.29 35 2.29 26 2.33
35 0.751 0.237 0.817- 73 1.66 54 1.69 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
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37
39 0.021 0.697 0.778- 14 1.74
40 0.930 0.542 0.780- 20 0.62 32 1.23 57 1.95 13 2.10 33 2.17 46 2.20 12 2.59
41 0.113 0.710 0.568-
42 0.664 0.637 0.534-
43 0.668 0.647 0.975- 33 2.16
44 0.382 0.468 0.732- 30 1.11 13 1.94
45 0.020 0.627 0.154-
46 0.771 0.528 0.946- 48 0.97 33 2.09 40 2.20
47 0.601 0.608 0.135- 64 1.18
48 0.706 0.541 0.015- 46 0.97
49 0.085 0.166 0.536- 68 0.58
50 0.361 0.232 0.057- 34 1.73
51 0.126 0.169 0.015-
52 0.615 0.192 0.133- 71 1.02
53 0.863 0.242 0.174- 25 1.78 27 1.94
54 0.886 0.188 0.775- 73 0.21 35 1.69
55 0.318 0.664 0.012-
56 0.002 0.503 0.480- 11 1.00
57 0.876 0.611 0.849- 33 1.41 40 1.95 12 2.28 14 2.32 20 2.38
58 0.188 0.511 0.162- 1 1.57 23 2.35 22 2.51
59 0.687 0.757 0.587-
60 0.196 0.733 0.318-
61 0.272 0.559 0.066-
62 0.880 0.628 0.076-
63 0.755 0.657 0.173-
64 0.504 0.634 0.077- 47 1.18
65 0.671 0.452 0.936-
66 0.769 0.606 0.462- 2 1.34
67 0.092 0.626 0.479- 2 1.39
68 0.120 0.147 0.518- 49 0.58
69 0.368 0.158 0.278-
70 0.229 0.166 0.765-
71 0.575 0.197 0.044- 52 1.02 34 1.67
72 0.479 0.157 0.086-
73 0.894 0.189 0.794- 54 0.21 35 1.66
74 0.014 0.879 0.365-
75 0.755 0.872 0.101-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.356542400 0.479124070 0.129170920
0.927064610 0.621899720 0.426781750
0.754855240 0.473535000 0.267718260
0.423058670 0.580887100 0.366683770
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
0.087404950 0.526986790 0.437197640
0.047451960 0.570259380 0.993367970
0.181723480 0.508877850 0.785866200
0.126302000 0.637634520 0.746361200
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
0.884563420 0.528280330 0.743539890
0.925938090 0.783305460 0.971066900
0.882811730 0.479703780 0.199624740
0.913464060 0.538238100 0.235384270
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
0.456695140 0.435254120 0.690765550
0.392064460 0.622884010 0.805204440
0.874532720 0.515073660 0.693698310
0.707997870 0.590437430 0.828533600
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
0.020783070 0.696961310 0.777827910
0.929698960 0.541653530 0.779707850
0.112607140 0.709900020 0.568187210
0.664070500 0.636574110 0.533583930
0.668468340 0.646898210 0.974947060
0.381802930 0.468347010 0.732015490
0.020445350 0.627194900 0.153657220
0.771115900 0.527645840 0.945666820
0.601081260 0.608172000 0.135272600
0.706347660 0.541013640 0.015458310
0.084882420 0.166025360 0.535580170
0.360665870 0.231719040 0.056848330
0.126165340 0.169137340 0.014634170
0.615385180 0.192248370 0.132614290
0.863018690 0.241767440 0.173980560
0.885571920 0.187927650 0.775181320
0.317650040 0.664131120 0.011549570
0.002167070 0.503036670 0.479678410
0.876412010 0.610704950 0.849320010
0.188489130 0.511384650 0.161775620
0.687323680 0.757280900 0.586929160
0.196244160 0.732892500 0.318167930
0.272140980 0.558972370 0.065735440
0.880474130 0.628011880 0.076271310
0.755343180 0.656932990 0.173207860
0.504105540 0.634181400 0.076648870
0.671375320 0.451925670 0.936198300
0.768659060 0.605735700 0.462363740
0.092297220 0.626150850 0.479370760
0.120066290 0.147130800 0.518433910
0.368230950 0.158154960 0.277802390
0.229465890 0.166406600 0.765368160
0.574851990 0.197384210 0.043523480
0.478512420 0.156775420 0.085614360
0.893562210 0.188989060 0.793638360
0.014283570 0.879358280 0.364810550
0.754663320 0.872289140 0.100992490
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= 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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 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 0.167
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)
0.35654240 0.47912407 0.12917092
0.92706461 0.62189972 0.42678175
0.75485524 0.47353500 0.26771826
0.42305867 0.58088710 0.36668377
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
0.08740495 0.52698679 0.43719764
0.04745196 0.57025938 0.99336797
0.18172348 0.50887785 0.78586620
0.12630200 0.63763452 0.74636120
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
0.88456342 0.52828033 0.74353989
0.92593809 0.78330546 0.97106690
0.88281173 0.47970378 0.19962474
0.91346406 0.53823810 0.23538427
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
0.45669514 0.43525412 0.69076555
0.39206446 0.62288401 0.80520444
0.87453272 0.51507366 0.69369831
0.70799787 0.59043743 0.82853360
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
0.02078307 0.69696131 0.77782791
0.92969896 0.54165353 0.77970785
0.11260714 0.70990002 0.56818721
0.66407050 0.63657411 0.53358393
0.66846834 0.64689821 0.97494706
0.38180293 0.46834701 0.73201549
0.02044535 0.62719490 0.15365722
0.77111590 0.52764584 0.94566682
0.60108126 0.60817200 0.13527260
0.70634766 0.54101364 0.01545831
0.08488242 0.16602536 0.53558017
0.36066587 0.23171904 0.05684833
0.12616534 0.16913734 0.01463417
0.61538518 0.19224837 0.13261429
0.86301869 0.24176744 0.17398056
0.88557192 0.18792765 0.77518132
0.31765004 0.66413112 0.01154957
0.00216707 0.50303667 0.47967841
0.87641201 0.61070495 0.84932001
0.18848913 0.51138465 0.16177562
0.68732368 0.75728090 0.58692916
0.19624416 0.73289250 0.31816793
0.27214098 0.55897237 0.06573544
0.88047413 0.62801188 0.07627131
0.75534318 0.65693299 0.17320786
0.50410554 0.63418140 0.07664887
0.67137532 0.45192567 0.93619830
0.76865906 0.60573570 0.46236374
0.09229722 0.62615085 0.47937076
0.12006629 0.14713080 0.51843391
0.36823095 0.15815496 0.27780239
0.22946589 0.16640660 0.76536816
0.57485199 0.19738421 0.04352348
0.47851242 0.15677542 0.08561436
0.89356221 0.18898906 0.79363836
0.01428357 0.87935828 0.36481055
0.75466332 0.87228914 0.10099249
position of ions in cartesian coordinates (Angst):
2.73222007 12.13439202 1.39985884
7.10418881 15.75035669 4.62514479
5.78453119 11.99284212 2.90133239
3.24194089 14.71166287 3.97384735
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
0.66979287 13.34657284 4.73802450
0.36362911 14.44250311 10.76538697
1.39256520 12.88794220 8.51663633
0.96786486 16.14885938 8.08851038
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
6.77849794 13.37933329 8.05793511
7.09555618 19.83815074 10.52370447
6.76507457 12.14907387 2.16338521
6.99996644 13.63152577 2.55092053
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
3.49970053 11.02333289 7.48600586
3.00442916 15.77528501 8.72620987
6.70163169 13.04485853 7.51778895
5.42545848 14.95353644 8.97903404
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
0.15926274 17.65138153 8.42952330
7.12437610 13.71802563 8.44989669
0.86291977 17.97906989 6.15759252
5.08883865 16.12200322 5.78258778
5.12253974 16.38347345 10.56575478
2.92579403 11.86145004 7.93304219
0.15667476 15.88446348 1.66522324
5.90913825 13.36326407 10.24843720
4.60614580 15.40268571 1.46598434
5.41281275 13.70181965 0.16752572
0.65046247 4.20479147 5.80422155
2.76381863 5.86856275 0.61608013
0.96681762 4.28360610 0.15859431
4.71575817 4.86892067 1.43717554
6.61339852 6.12305054 1.88547256
6.78622618 4.75949325 8.40084151
2.43418402 16.81991757 0.12516569
0.01660647 12.74000731 5.19839965
6.71603287 15.46683570 9.20430177
1.44441105 12.95142992 1.75320446
5.26703009 19.17904753 6.36070391
1.50383862 18.56138203 3.44806858
2.08544354 14.15664604 0.71239205
6.74716131 15.90515448 0.82657202
5.78827032 16.63761629 1.87709861
3.86301116 16.06140497 0.83066373
5.14481621 11.44555990 10.14582439
5.89031124 15.34098349 5.01075606
0.70728283 15.85802166 5.19506556
0.92007999 3.72626407 5.61840308
2.82179059 4.00546415 3.01061673
1.75842006 4.21444683 8.29449375
4.40514828 4.99899198 0.47167527
3.66688853 3.97052564 0.92782508
6.84745657 4.78637473 8.60086525
0.10945643 22.27080367 3.95354678
5.78306049 22.09176922 1.09448187
--------------------------------------------------------------------------------------------------------
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 477785. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8417. 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 2357
Maximum index for augmentation-charges 1508 (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 : 3150
total energy-change (2. order) : 0.2669403E+04 (-0.1022736E+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 = 23135.10117311
-Hartree energ DENC = -33688.61303073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.15929358
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01677320
eigenvalues EBANDS = -417.12389917
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2669.40324452 eV
energy without entropy = 2669.38647132 energy(sigma->0) = 2669.39765345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.1937116E+04 (-0.1859869E+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 = 23135.10117311
-Hartree energ DENC = -33688.61303073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.15929358
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00604457
eigenvalues EBANDS = -2354.21672219
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 732.28760372 eV
energy without entropy = 732.29364829 energy(sigma->0) = 732.28961857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.3718779E+03 (-0.3558742E+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 = 23135.10117311
-Hartree energ DENC = -33688.61303073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.15929358
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.07265240
eigenvalues EBANDS = -2726.17330762
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.40971527 eV
energy without entropy = 360.33706287 energy(sigma->0) = 360.38549780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) :-0.2632870E+02 (-0.2554771E+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 = 23135.10117311
-Hartree energ DENC = -33688.61303073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.15929358
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.09864584
eigenvalues EBANDS = -2752.52799745
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.08101887 eV
energy without entropy = 333.98237303 energy(sigma->0) = 334.04813692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.1220989E+01 (-0.1204172E+01)
number of electron 298.9999967 magnetization 0.4069685
augmentation part -4.0447171 magnetization 0.3650226
Broyden mixing:
rms(total) = 0.18743E+03 rms(broyden)= 0.18743E+03
rms(prec ) = 0.18745E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33688.61303073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.15929358
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.09138193
eigenvalues EBANDS = -2753.74172297
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.86002944 eV
energy without entropy = 332.76864751 energy(sigma->0) = 332.82956880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4977
total energy-change (2. order) : 0.4156390E+02 (-0.1114376E+03)
number of electron 299.0000117 magnetization 0.3818267
augmentation part -8.8849101 magnetization 0.2577329
Broyden mixing:
rms(total) = 0.25060E+02 rms(broyden)= 0.25059E+02
rms(prec ) = 0.25504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34198.93811447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.72756266
PAW double counting = 3477272.43766656 -3476608.73449513
entropy T*S EENTRO = -0.08889674
eigenvalues EBANDS = -2219.28659250
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.42392738 eV
energy without entropy = 374.51282412 energy(sigma->0) = 374.45355963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.2399170E+03 (-0.1422467E+03)
number of electron 298.9999900 magnetization 0.3471739
augmentation part -5.4038335 magnetization 0.3980379
Broyden mixing:
rms(total) = 0.37379E+02 rms(broyden)= 0.37378E+02
rms(prec ) = 0.38835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
1.4431 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34193.64416879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.95423540
PAW double counting = 3031093.31451089 -3030428.99432675
entropy T*S EENTRO = 0.00022383
eigenvalues EBANDS = -2450.43037726
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.50689432 eV
energy without entropy = 134.50667049 energy(sigma->0) = 134.50681971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5751
total energy-change (2. order) :-0.2934910E+03 (-0.8668094E+03)
number of electron 298.9999997 magnetization 0.3193705
augmentation part -8.1175116 magnetization 0.4488759
Broyden mixing:
rms(total) = 0.22755E+02 rms(broyden)= 0.22754E+02
rms(prec ) = 0.29020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
1.4122 0.8876 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34073.31174809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.62085374
PAW double counting = 3826316.55041968 -3825653.94965648
entropy T*S EENTRO = -0.01176094
eigenvalues EBANDS = -2868.18900024
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.98409533 eV
energy without entropy = -158.97233438 energy(sigma->0) = -158.98017501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5265
total energy-change (2. order) : 0.6325119E+03 (-0.6451941E+03)
number of electron 299.0000047 magnetization 0.3144403
augmentation part -4.2119997 magnetization 0.0472193
Broyden mixing:
rms(total) = 0.92234E+01 rms(broyden)= 0.92206E+01
rms(prec ) = 0.10461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
1.4335 0.9901 0.4484 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33717.86548740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.49378669
PAW double counting = 3742668.93746979 -3742003.60340615
entropy T*S EENTRO = -0.00338998
eigenvalues EBANDS = -2584.73798808
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.52778186 eV
energy without entropy = 473.53117184 energy(sigma->0) = 473.52891186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.6583339E+02 (-0.1463320E+03)
number of electron 298.9999996 magnetization 0.3097268
augmentation part -3.2657887 magnetization 0.2486643
Broyden mixing:
rms(total) = 0.18462E+02 rms(broyden)= 0.18462E+02
rms(prec ) = 0.18915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.6502 0.9733 0.4202 0.1764 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33880.75894504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.84451277
PAW double counting = 3660946.95189879 -3660281.57327656
entropy T*S EENTRO = 0.04855161
eigenvalues EBANDS = -2490.12514866
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.69438991 eV
energy without entropy = 407.64583830 energy(sigma->0) = 407.67820604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.1268281E+02 (-0.1533869E+02)
number of electron 298.9999955 magnetization 0.3103995
augmentation part -3.4103066 magnetization 0.2254477
Broyden mixing:
rms(total) = 0.17787E+02 rms(broyden)= 0.17787E+02
rms(prec ) = 0.18189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
1.6444 0.9855 0.4296 0.1684 0.1439 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33876.69022784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.91811736
PAW double counting = 3692491.09263138 -3691825.96914410
entropy T*S EENTRO = 0.03549122
eigenvalues EBANDS = -2507.68208783
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.01157720 eV
energy without entropy = 394.97608598 energy(sigma->0) = 394.99974679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.1240391E+02 (-0.4993651E+01)
number of electron 299.0000032 magnetization 0.3071620
augmentation part -4.0729942 magnetization 0.2583214
Broyden mixing:
rms(total) = 0.19790E+02 rms(broyden)= 0.19790E+02
rms(prec ) = 0.20257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
1.7058 0.9697 0.3998 0.2573 0.2573 0.2078 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33915.14503093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.40114253
PAW double counting = 3653734.12657653 -3653069.19429558
entropy T*S EENTRO = -0.01068686
eigenvalues EBANDS = -2481.87683764
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.60766505 eV
energy without entropy = 382.61835191 energy(sigma->0) = 382.61122734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.5505504E+01 (-0.2796467E+01)
number of electron 298.9999985 magnetization 0.3358457
augmentation part -3.0255043 magnetization 0.9267331
Broyden mixing:
rms(total) = 0.18966E+02 rms(broyden)= 0.18966E+02
rms(prec ) = 0.19215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.7231 0.9717 0.3357 0.3879 0.2938 0.2938 0.2282 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33869.26652598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.30366156
PAW double counting = 3655099.49133057 -3654434.47548047
entropy T*S EENTRO = -0.00989363
eigenvalues EBANDS = -2521.23672031
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.11316873 eV
energy without entropy = 388.12306237 energy(sigma->0) = 388.11646661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) :-0.6336288E+01 (-0.4069403E+01)
number of electron 298.9999964 magnetization 0.2622857
augmentation part -2.6397988 magnetization 0.2196949
Broyden mixing:
rms(total) = 0.18978E+02 rms(broyden)= 0.18978E+02
rms(prec ) = 0.19186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5647
1.7288 0.9722 0.4664 0.4664 0.3802 0.2923 0.2923 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33846.62694162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.25362240
PAW double counting = 3679995.77833354 -3679330.48004727
entropy T*S EENTRO = -0.00030354
eigenvalues EBANDS = -2549.45457966
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.77688085 eV
energy without entropy = 381.77718439 energy(sigma->0) = 381.77698203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.9213015E+00 (-0.2743130E+00)
number of electron 298.9999965 magnetization -0.5739868
augmentation part -2.5874727 magnetization -0.6525241
Broyden mixing:
rms(total) = 0.18557E+02 rms(broyden)= 0.18557E+02
rms(prec ) = 0.18769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
1.7336 1.0688 1.0688 0.9584 0.4165 0.4165 0.3759 0.2640 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -33848.77945511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.46650359
PAW double counting = 3664603.17008176 -3663937.90947539
entropy T*S EENTRO = 0.00675511
eigenvalues EBANDS = -2548.40562766
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.85557931 eV
energy without entropy = 380.84882420 energy(sigma->0) = 380.85332761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.2055160E+03 (-0.1266561E+03)
number of electron 299.0000058 magnetization -0.6332144
augmentation part -4.0286894 magnetization -0.8046688
Broyden mixing:
rms(total) = 0.16401E+02 rms(broyden)= 0.16400E+02
rms(prec ) = 0.17276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.7268 1.2844 1.2844 0.9601 0.5202 0.5202 0.3583 0.3384 0.3384 0.2560
0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34013.74898580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.56538159
PAW double counting = 3478429.69173227 -3477767.80845692
entropy T*S EENTRO = 0.03545296
eigenvalues EBANDS = -2610.70235419
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.33956691 eV
energy without entropy = 175.30411395 energy(sigma->0) = 175.32774926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.3559841E+02 (-0.1470067E+02)
number of electron 299.0000035 magnetization -1.0207016
augmentation part -3.1727105 magnetization -1.1026000
Broyden mixing:
rms(total) = 0.16860E+02 rms(broyden)= 0.16860E+02
rms(prec ) = 0.17400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
1.9557 1.4763 1.4763 0.9223 0.6574 0.6574 0.3855 0.3855 0.2532 0.2532
0.3321 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34056.27397157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.77797704
PAW double counting = 3450940.74379448 -3450280.27795340
entropy T*S EENTRO = 0.00564041
eigenvalues EBANDS = -2598.54112854
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.74115543 eV
energy without entropy = 139.73551502 energy(sigma->0) = 139.73927530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) :-0.6502365E+05 (-0.6229791E+05)
number of electron 299.0000106 magnetization -1.0298201
augmentation part -5.2398342 magnetization -1.2643862
Broyden mixing:
rms(total) = 0.10473E+04 rms(broyden)= 0.10473E+04
rms(prec ) = 0.10473E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.9595 1.4805 1.4805 0.9207 0.6611 0.6611 0.3871 0.3871 0.2532 0.2532
0.3310 0.2926 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34321.82601312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.53149513
PAW double counting = 3442259.50094827 -3441592.51728403
entropy T*S EENTRO = 0.00448650
eigenvalues EBANDS = -67382.91148573
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64883.91105598 eV
energy without entropy = -64883.91554248 energy(sigma->0) = -64883.91255148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.6455924E+05 (-0.1422994E+04)
number of electron 299.0000082 magnetization -1.0302315
augmentation part -4.3195641 magnetization 0.5981473
Broyden mixing:
rms(total) = 0.75099E+03 rms(broyden)= 0.75099E+03
rms(prec ) = 0.75103E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6477
1.9596 1.4805 1.4805 0.9207 0.6611 0.6611 0.3871 0.3871 0.2532 0.2532
0.3310 0.2926 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34330.18511032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.42951641
PAW double counting = 3442044.40632964 -3441390.85753542
entropy T*S EENTRO = -0.02695026
eigenvalues EBANDS = -2808.74888096
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.67583391 eV
energy without entropy = -324.64888365 energy(sigma->0) = -324.66685049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) : 0.1291258E+03 (-0.1887907E+03)
number of electron 299.0000077 magnetization -1.1539191
augmentation part -3.3894327 magnetization -1.2883429
Broyden mixing:
rms(total) = 0.20578E+02 rms(broyden)= 0.20507E+02
rms(prec ) = 0.21898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
2.1401 1.4609 1.4609 0.9417 0.7617 0.7617 0.4320 0.4320 0.2519 0.2519
0.3408 0.2950 0.2950 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34329.30788744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.77784061
PAW double counting = 3442032.68758322 -3441379.12443265
entropy T*S EENTRO = 0.00923836
eigenvalues EBANDS = -2678.89920993
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.55007081 eV
energy without entropy = -195.55930917 energy(sigma->0) = -195.55315026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.4591954E+06 (-0.1687988E+06)
number of electron 298.9910231 magnetization -1.1612171
augmentation part -7.0609038 magnetization -16.0722685
Broyden mixing:
rms(total) = 0.20859E+03 rms(broyden)= 0.20858E+03
rms(prec ) = 0.20869E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.1258 1.4591 1.4591 0.9437 0.7643 0.7643 0.4329 0.4329 0.2518 0.2518
0.3430 0.2946 0.2946 0.0017 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34075.31449255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.13342173
PAW double counting = 3409553.04789011 -3410501.87962176
entropy T*S EENTRO = 0.00806596
eigenvalues EBANDS = -460526.25665158
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459390.95459109 eV
energy without entropy = -459390.96265706 energy(sigma->0) = -459390.95727975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4779
total energy-change (2. order) : 0.4595009E+06 (-0.3495208E+04)
number of electron 298.9998215 magnetization -1.0351192
augmentation part -6.5507829 magnetization -24.4782620
Broyden mixing:
rms(total) = 0.28162E+02 rms(broyden)= 0.28156E+02
rms(prec ) = 0.28778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.2287 1.4222 1.4222 0.9327 0.7778 0.7778 0.4335 0.4335 0.2518 0.2518
0.3375 0.2904 0.2904 0.0546 0.0029 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34083.59961284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.44033340
PAW double counting = 3391678.91728296 -3391027.89576909
entropy T*S EENTRO = 0.00916377
eigenvalues EBANDS = -2618.20563352
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 109.97256168 eV
energy without entropy = 109.96339791 energy(sigma->0) = 109.96950709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.6816347E+04 (-0.6332096E+04)
number of electron 299.0007106 magnetization -0.7969085
augmentation part -5.1289337 magnetization -9.9967825
Broyden mixing:
rms(total) = 0.54557E+03 rms(broyden)= 0.54557E+03
rms(prec ) = 0.54564E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
2.3018 1.3972 1.3972 0.9344 0.7808 0.7808 0.4347 0.4347 0.3356 0.2889
0.2889 0.2517 0.2517 0.0930 0.0930 0.0029 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34246.61885610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.12382460
PAW double counting = 3513048.12480120 -3512306.59213213
entropy T*S EENTRO = -0.01399829
eigenvalues EBANDS = -9378.70514793
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6706.37471165 eV
energy without entropy = -6706.36071336 energy(sigma->0) = -6706.37004555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.1077519E+05 (-0.1405915E+04)
number of electron 299.0003956 magnetization -0.3980682
augmentation part -6.4391345 magnetization -3.8367389
Broyden mixing:
rms(total) = 0.60308E+03 rms(broyden)= 0.60308E+03
rms(prec ) = 0.60314E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
2.2685 1.3756 1.3756 0.9399 0.7918 0.7918 0.4175 0.4175 0.3355 0.2797
0.2797 0.2504 0.2504 0.2295 0.2295 0.1314 0.0029 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23135.10117311
-Hartree energ DENC = -34165.57468679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.08670131
PAW double counting = 3566466.09440464 -3565711.65743590
entropy T*S EENTRO = 0.00472433
eigenvalues EBANDS = -20243.82573739
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17481.56523281 eV
energy without entropy = -17481.56995714 energy(sigma->0) = -17481.56680758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------