Commit 1995952d authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Merge branch 'v0.8.4' into 'master'

V0.8.4

See merge request !139
parents cc540ed5 8d9744c5
Pipeline #79921 passed with stages
in 20 minutes and 15 seconds
......@@ -795,6 +795,7 @@ class TestRepo():
domain='dft', upload_id='example_upload_id', calc_id='0', upload_time=today_datetime)
entry_metadata.files = ['test/mainfile.txt']
entry_metadata.apply_domain_metadata(normalized)
entry_metadata.encyclopedia = normalized.entry_archive.section_metadata.encyclopedia
entry_metadata.m_update(datasets=[example_dataset.dataset_id])
......@@ -1029,6 +1030,7 @@ class TestRepo():
'metrics': metrics,
'group_statistics': True,
'dft.groups_grouped': True,
'encyclopedia.material.materials_grouped': True,
'datasets_grouped': True,
'uploads_grouped': True}, doseq=True))
......@@ -1044,7 +1046,7 @@ class TestRepo():
else:
assert len(metrics_result) == 1 # code_runs is the only metric for authors
for group in ['dft.groups_grouped', 'uploads_grouped', 'datasets_grouped']:
for group in ['dft.groups_grouped', 'uploads_grouped', 'datasets_grouped', 'encyclopedia.material.materials_grouped']:
assert group in data
assert 'after' in data[group]
assert 'values' in data[group]
......
Dst01, Lagrangian strain = ( eta, eta, eta, 0.0, 0.0, 0.0)
Dst01_01 eta = -0.1
V1 --=> -0.4472135955 0.0000000000 0.4472135955
V2 --=> 0.0000000000 0.4472135955 0.4472135955
V3 --=> -0.4472135955 0.4472135955 0.0000000000
Dst01_02 eta = -0.09
V1 --=> -0.4527692569 0.0000000000 0.4527692569
V2 --=> 0.0000000000 0.4527692569 0.4527692569
V3 --=> -0.4527692569 0.4527692569 0.0000000000
Dst01_03 eta = -0.08
V1 --=> -0.4582575695 0.0000000000 0.4582575695
V2 --=> 0.0000000000 0.4582575695 0.4582575695
V3 --=> -0.4582575695 0.4582575695 0.0000000000
Dst01_04 eta = -0.07
V1 --=> -0.4636809248 0.0000000000 0.4636809248
V2 --=> 0.0000000000 0.4636809248 0.4636809248
V3 --=> -0.4636809248 0.4636809248 0.0000000000
Dst01_05 eta = -0.06
V1 --=> -0.4690415760 0.0000000000 0.4690415760
V2 --=> 0.0000000000 0.4690415760 0.4690415760
V3 --=> -0.4690415760 0.4690415760 0.0000000000
Dst01_06 eta = -0.05
V1 --=> -0.4743416490 0.0000000000 0.4743416490
V2 --=> 0.0000000000 0.4743416490 0.4743416490
V3 --=> -0.4743416490 0.4743416490 0.0000000000
Dst01_07 eta = -0.04
V1 --=> -0.4795831523 0.0000000000 0.4795831523
V2 --=> 0.0000000000 0.4795831523 0.4795831523
V3 --=> -0.4795831523 0.4795831523 0.0000000000
Dst01_08 eta = -0.03
V1 --=> -0.4847679857 0.0000000000 0.4847679857
V2 --=> 0.0000000000 0.4847679857 0.4847679857
V3 --=> -0.4847679857 0.4847679857 0.0000000000
Dst01_09 eta = -0.02
V1 --=> -0.4898979486 0.0000000000 0.4898979486
V2 --=> 0.0000000000 0.4898979486 0.4898979486
V3 --=> -0.4898979486 0.4898979486 0.0000000000
Dst01_10 eta = -0.01
V1 --=> -0.4949747468 0.0000000000 0.4949747468
V2 --=> 0.0000000000 0.4949747468 0.4949747468
V3 --=> -0.4949747468 0.4949747468 0.0000000000
Dst01_11 eta = 0.0001
V1 --=> -0.5000499975 0.0000000000 0.5000499975
V2 --=> 0.0000000000 0.5000499975 0.5000499975
V3 --=> -0.5000499975 0.5000499975 0.0000000000
Dst01_12 eta = 0.01
V1 --=> -0.5049752469 0.0000000000 0.5049752469
V2 --=> 0.0000000000 0.5049752469 0.5049752469
V3 --=> -0.5049752469 0.5049752469 0.0000000000
Dst01_13 eta = 0.02
V1 --=> -0.5099019514 0.0000000000 0.5099019514
V2 --=> 0.0000000000 0.5099019514 0.5099019514
V3 --=> -0.5099019514 0.5099019514 0.0000000000
Dst01_14 eta = 0.03
V1 --=> -0.5147815070 0.0000000000 0.5147815070
V2 --=> 0.0000000000 0.5147815070 0.5147815070
V3 --=> -0.5147815070 0.5147815070 0.0000000000
Dst01_15 eta = 0.04
V1 --=> -0.5196152423 0.0000000000 0.5196152423
V2 --=> 0.0000000000 0.5196152423 0.5196152423
V3 --=> -0.5196152423 0.5196152423 0.0000000000
Dst01_16 eta = 0.05
V1 --=> -0.5244044241 0.0000000000 0.5244044241
V2 --=> 0.0000000000 0.5244044241 0.5244044241
V3 --=> -0.5244044241 0.5244044241 0.0000000000
Dst01_17 eta = 0.06
V1 --=> -0.5291502622 0.0000000000 0.5291502622
V2 --=> 0.0000000000 0.5291502622 0.5291502622
V3 --=> -0.5291502622 0.5291502622 0.0000000000
Dst01_18 eta = 0.07
V1 --=> -0.5338539126 0.0000000000 0.5338539126
V2 --=> 0.0000000000 0.5338539126 0.5338539126
V3 --=> -0.5338539126 0.5338539126 0.0000000000
Dst01_19 eta = 0.08
V1 --=> -0.5385164807 0.0000000000 0.5385164807
V2 --=> 0.0000000000 0.5385164807 0.5385164807
V3 --=> -0.5385164807 0.5385164807 0.0000000000
Dst01_20 eta = 0.09
V1 --=> -0.5431390246 0.0000000000 0.5431390246
V2 --=> 0.0000000000 0.5431390246 0.5431390246
V3 --=> -0.5431390246 0.5431390246 0.0000000000
Dst01_21 eta = 0.1
V1 --=> -0.5477225575 0.0000000000 0.5477225575
V2 --=> 0.0000000000 0.5477225575 0.5477225575
V3 --=> -0.5477225575 0.5477225575 0.0000000000
Dst02, Lagrangian strain = ( eta, eta, 0.0, 0.0, 0.0, 0.0)
Dst02_01 eta = -0.1
V1 --=> -0.4472135955 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4472135955 0.5000000000
V3 --=> -0.4472135955 0.4472135955 0.0000000000
Dst02_02 eta = -0.09
V1 --=> -0.4527692569 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4527692569 0.5000000000
V3 --=> -0.4527692569 0.4527692569 0.0000000000
Dst02_03 eta = -0.08
V1 --=> -0.4582575695 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4582575695 0.5000000000
V3 --=> -0.4582575695 0.4582575695 0.0000000000
Dst02_04 eta = -0.07
V1 --=> -0.4636809248 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4636809248 0.5000000000
V3 --=> -0.4636809248 0.4636809248 0.0000000000
Dst02_05 eta = -0.06
V1 --=> -0.4690415760 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4690415760 0.5000000000
V3 --=> -0.4690415760 0.4690415760 0.0000000000
Dst02_06 eta = -0.05
V1 --=> -0.4743416490 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4743416490 0.5000000000
V3 --=> -0.4743416490 0.4743416490 0.0000000000
Dst02_07 eta = -0.04
V1 --=> -0.4795831523 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4795831523 0.5000000000
V3 --=> -0.4795831523 0.4795831523 0.0000000000
Dst02_08 eta = -0.03
V1 --=> -0.4847679857 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4847679857 0.5000000000
V3 --=> -0.4847679857 0.4847679857 0.0000000000
Dst02_09 eta = -0.02
V1 --=> -0.4898979486 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4898979486 0.5000000000
V3 --=> -0.4898979486 0.4898979486 0.0000000000
Dst02_10 eta = -0.01
V1 --=> -0.4949747468 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.4949747468 0.5000000000
V3 --=> -0.4949747468 0.4949747468 0.0000000000
Dst02_11 eta = 0.0001
V1 --=> -0.5000499975 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5000499975 0.5000000000
V3 --=> -0.5000499975 0.5000499975 0.0000000000
Dst02_12 eta = 0.01
V1 --=> -0.5049752469 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5049752469 0.5000000000
V3 --=> -0.5049752469 0.5049752469 0.0000000000
Dst02_13 eta = 0.02
V1 --=> -0.5099019514 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5099019514 0.5000000000
V3 --=> -0.5099019514 0.5099019514 0.0000000000
Dst02_14 eta = 0.03
V1 --=> -0.5147815070 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5147815070 0.5000000000
V3 --=> -0.5147815070 0.5147815070 0.0000000000
Dst02_15 eta = 0.04
V1 --=> -0.5196152423 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5196152423 0.5000000000
V3 --=> -0.5196152423 0.5196152423 0.0000000000
Dst02_16 eta = 0.05
V1 --=> -0.5244044241 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5244044241 0.5000000000
V3 --=> -0.5244044241 0.5244044241 0.0000000000
Dst02_17 eta = 0.06
V1 --=> -0.5291502622 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5291502622 0.5000000000
V3 --=> -0.5291502622 0.5291502622 0.0000000000
Dst02_18 eta = 0.07
V1 --=> -0.5338539126 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5338539126 0.5000000000
V3 --=> -0.5338539126 0.5338539126 0.0000000000
Dst02_19 eta = 0.08
V1 --=> -0.5385164807 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5385164807 0.5000000000
V3 --=> -0.5385164807 0.5385164807 0.0000000000
Dst02_20 eta = 0.09
V1 --=> -0.5431390246 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5431390246 0.5000000000
V3 --=> -0.5431390246 0.5431390246 0.0000000000
Dst02_21 eta = 0.1
V1 --=> -0.5477225575 0.0000000000 0.5000000000
V2 --=> 0.0000000000 0.5477225575 0.5000000000
V3 --=> -0.5477225575 0.5477225575 0.0000000000
Dst03, Lagrangian strain = ( 0.0, 0.0, 0.0, 2eta, 2eta, 2eta)
Dst03_01 eta = -0.1
V1 --=> -0.5477225575 0.0000000000 0.5477225575
V2 --=> -0.1069494819 0.4407730756 0.4407730756
V3 --=> -0.5477225575 0.5477225575 0.0000000000
Dst03_02 eta = -0.09
V1 --=> -0.5431390246 0.0000000000 0.5431390246
V2 --=> -0.0954260164 0.4477130082 0.4477130082
V3 --=> -0.5431390246 0.5431390246 0.0000000000
Dst03_03 eta = -0.08
V1 --=> -0.5385164807 0.0000000000 0.5385164807
V2 --=> -0.0841372788 0.4543792019 0.4543792019
V3 --=> -0.5385164807 0.5385164807 0.0000000000
Dst03_04 eta = -0.07
V1 --=> -0.5338539126 0.0000000000 0.5338539126
V2 --=> -0.0730598959 0.4607940167 0.4607940167
V3 --=> -0.5338539126 0.5338539126 0.0000000000
Dst03_05 eta = -0.06
V1 --=> -0.5291502622 0.0000000000 0.5291502622
V2 --=> -0.0621735786 0.4669766836 0.4669766836
V3 --=> -0.5291502622 0.5291502622 0.0000000000
Dst03_06 eta = -0.05
V1 --=> -0.5244044241 0.0000000000 0.5244044241
V2 --=> -0.0514605524 0.4729438717 0.4729438717
V3 --=> -0.5244044241 0.5244044241 0.0000000000
Dst03_07 eta = -0.04
V1 --=> -0.5196152423 0.0000000000 0.5196152423
V2 --=> -0.0409051152 0.4787101271 0.4787101271
V3 --=> -0.5196152423 0.5196152423 0.0000000000
Dst03_08 eta = -0.03
V1 --=> -0.5147815070 0.0000000000 0.5147815070
V2 --=> -0.0304932874 0.4842882197 0.4842882197
V3 --=> -0.5147815070 0.5147815070 0.0000000000
Dst03_09 eta = -0.02
V1 --=> -0.5099019514 0.0000000000 0.5099019514
V2 --=> -0.0202125327 0.4896894187 0.4896894187
V3 --=> -0.5099019514 0.5099019514 0.0000000000
Dst03_10 eta = -0.01
V1 --=> -0.5049752469 0.0000000000 0.5049752469
V2 --=> -0.0100515322 0.4949237147 0.4949237147
V3 --=> -0.5049752469 0.5049752469 0.0000000000
Dst03_11 eta = 0.0001
V1 --=> -0.4999499975 0.0000000000 0.4999499975
V2 --=> 0.0000999950 0.5000499925 0.5000499925
V3 --=> -0.4999499975 0.4999499975 0.0000000000
Dst03_12 eta = 0.01
V1 --=> -0.4949747468 0.0000000000 0.4949747468
V2 --=> 0.0099514697 0.5049262165 0.5049262165
V3 --=> -0.4949747468 0.4949747468 0.0000000000
Dst03_13 eta = 0.02
V1 --=> -0.4898979486 0.0000000000 0.4898979486
V2 --=> 0.0198115291 0.5097094777 0.5097094777
V3 --=> -0.4898979486 0.4898979486 0.0000000000
Dst03_14 eta = 0.03
V1 --=> -0.4847679857 0.0000000000 0.4847679857
V2 --=> 0.0295881843 0.5143561701 0.5143561701
V3 --=> -0.4847679857 0.4847679857 0.0000000000
Dst03_15 eta = 0.04
V1 --=> -0.4795831523 0.0000000000 0.4795831523
V2 --=> 0.0392888856 0.5188720379 0.5188720379
V3 --=> -0.4795831523 0.4795831523 0.0000000000
Dst03_16 eta = 0.05
V1 --=> -0.4743416490 0.0000000000 0.4743416490
V2 --=> 0.0489206057 0.5232622547 0.5232622547
V3 --=> -0.4743416490 0.4743416490 0.0000000000
Dst03_17 eta = 0.06
V1 --=> -0.4690415760 0.0000000000 0.4690415760
V2 --=> 0.0584899069 0.5275314829 0.5275314829
V3 --=> -0.4690415760 0.4690415760 0.0000000000
Dst03_18 eta = 0.07
V1 --=> -0.4636809248 0.0000000000 0.4636809248
V2 --=> 0.0680030001 0.5316839249 0.5316839249
V3 --=> -0.4636809248 0.4636809248 0.0000000000
Dst03_19 eta = 0.08
V1 --=> -0.4582575695 0.0000000000 0.4582575695
V2 --=> 0.0774657968 0.5357233663 0.5357233663
V3 --=> -0.4582575695 0.4582575695 0.0000000000
Dst03_20 eta = 0.09
V1 --=> -0.4527692569 0.0000000000 0.4527692569
V2 --=> 0.0868839551 0.5396532120 0.5396532120
V3 --=> -0.4527692569 0.4527692569 0.0000000000
Dst03_21 eta = 0.1
V1 --=> -0.4472135955 0.0000000000 0.4472135955
V2 --=> 0.0962629219 0.5434765174 0.5434765174
V3 --=> -0.4472135955 0.4472135955 0.0000000000
&CONTROL
calculation = 'relax'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0d-9
forc_conv_thr = 1.0d-6
/
&SYSTEM
ibrav = 0
celldm(1) = 6.74128
nat = 2
ntyp = 1
occupations = 'fixed'
ecutwfc = 60.0
ecutrho = 480.0
/
&ELECTRONS
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS (automatic)
8 8 8 0 0 0
CELL_PARAMETERS (cubic)
0.0000000000 0.4472135955 0.4472135955
0.4472135955 0.0000000000 0.4472135955
0.4472135955 0.4472135955 0.0000000000
Program PWSCF v.4.1.1 starts ...
Today is 25Nov2010 at 15:41:55
Parallel version (MPI)
Number of processors in use: 4
R & G space division: proc/pool = 4
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a parallel distributed memory algorithm will be used,
eigenstates matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
warning: symmetry operation # 5 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
-0.2500000 -0.2500000 -0.2500000 in crystal coordinates
Planes per process (thick) : nr3 = 30 npp = 8 ncplane = 900
Planes per process (smooth): nr3s= 22 npps= 6 ncplanes= 484
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 8 148 2429 6 75 866 27 175
2 8 149 2430 6 75 872 27 175
3 7 149 2431 5 75 867 27 176
4 7 149 2431 5 76 874 28 175
tot 30 595 9721 22 301 3479 109 701
bravais-lattice index = 0
lattice parameter (a_0) = 6.7413 a.u.
unit-cell volume = 54.8027 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 480.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
nstep = 50
celldm(1)= 6.741280 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.000000 0.447214 0.447214 )
a(2) = ( 0.447214 0.000000 0.447214 )
a(3) = ( 0.447214 0.447214 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.118034 1.118034 1.118034 )
b(2) = ( 1.118034 -1.118034 1.118034 )
b(3) = ( 1.118034 1.118034 -1.118034 )
PseudoPot. # 1 for C read from file C.pbe-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
24 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2236068 0.2236068 0.2236068 )
number of k points= 29
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( 0.1397542 0.1397542 -0.1397542), wk = 0.0312500
k( 3) = ( 0.2795085 0.2795085 -0.2795085), wk = 0.0312500
k( 4) = ( 0.4192627 0.4192627 -0.4192627), wk = 0.0312500
k( 5) = ( -0.5590170 -0.5590170 0.5590170), wk = 0.0156250
k( 6) = ( 0.2795085 0.0000000 0.0000000), wk = 0.0234375
k( 7) = ( 0.4192627 0.1397542 -0.1397542), wk = 0.0937500
k( 8) = ( 0.5590170 0.2795085 -0.2795085), wk = 0.0937500
k( 9) = ( -0.4192627 -0.6987712 0.6987712), wk = 0.0937500
k( 10) = ( -0.2795085 -0.5590170 0.5590170), wk = 0.0937500
k( 11) = ( -0.1397542 -0.4192627 0.4192627), wk = 0.0937500
k( 12) = ( 0.0000000 -0.2795085 0.2795085), wk = 0.0468750
k( 13) = ( 0.5590170 0.0000000 0.0000000), wk = 0.0234375
k( 14) = ( 0.6987712 0.1397542 -0.1397542), wk = 0.0937500
k( 15) = ( -0.2795085 -0.8385255 0.8385255), wk = 0.0937500
k( 16) = ( -0.1397542 -0.6987712 0.6987712), wk = 0.0937500
k( 17) = ( 0.0000000 -0.5590170 0.5590170), wk = 0.0468750
k( 18) = ( 0.8385255 0.0000000 0.0000000), wk = 0.0234375
k( 19) = ( -0.1397542 -0.9782797 0.9782797), wk = 0.0937500
k( 20) = ( 0.0000000 -0.8385255 0.8385255), wk = 0.0468750
k( 21) = ( -1.1180340 0.0000000 0.0000000), wk = 0.0117188
k( 22) = ( 0.5590170 0.2795085 0.0000000), wk = 0.0937500
k( 23) = ( -0.4192627 -0.6987712 0.9782797), wk = 0.1875000
k( 24) = ( -0.2795085 -0.5590170 0.8385255), wk = 0.0937500
k( 25) = ( -0.2795085 -0.8385255 1.1180340), wk = 0.0937500
k( 26) = ( -0.1397542 -0.6987712 0.9782797), wk = 0.1875000
k( 27) = ( 0.0000000 -0.5590170 0.8385255), wk = 0.0937500
k( 28) = ( -1.1180340 0.2795085 0.0000000), wk = 0.0468750
k( 29) = ( -1.1180340 0.5590170 0.0000000), wk = 0.0234375
G cutoff = 552.5432 ( 9721 G-vectors) FFT grid: ( 30, 30, 30)
G cutoff = 276.2716 ( 3479 G-vectors) smooth grid: ( 22, 22, 22)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 116, 4)
NL pseudopotentials 0.03 Mb ( 116, 16)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2429)
G-vector shells 0.00 Mb ( 149)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 116, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 4)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 7.99989, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.38 secs
per-process dynamical memory: 54.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.70 secs
total energy = -22.60428399 Ry
Harris-Foulkes estimate = -22.72162827 Ry
estimated scf accuracy < 0.23092744 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-03, avg # of iterations = 1.1
total cpu time spent up to now is 0.94 secs
total energy = -22.61895483 Ry
Harris-Foulkes estimate = -22.62031334 Ry
estimated scf accuracy < 0.00453837 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-05, avg # of iterations = 2.1
total cpu time spent up to now is 1.31 secs
total energy = -22.62028944 Ry
Harris-Foulkes estimate = -22.62028333 Ry
estimated scf accuracy < 0.00004671 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap