[Pw_forum] "cg_sub: missed minimum" depends on number of processors
Jiri Houska
jhouska at kfy.zcu.cz
Thu Jun 15 17:23:05 CEST 2017
Dear colleagues,
I am trying to perform molecular dynamics simulation of a metallic glass
using cp.x and "ensemble molecular dynamics". However, I noticed that
the frequency of the error messsage "cg_sub: missed minimum" depends on
the number of processors which the simulation is running on. For the
test case below: never on 2 or 4 CPUs, occasionally on 6 CPUs, ALWAYS on
>=8 CPUs. I tried a lot of other things discussed in the mailing list
previously (e.g. playing with passop), but the number of processors
remains to be the main factor.
Yes, I can forget it and stick to 4 CPUs, but what is happening here? Is
is an indication of any more fundamental problem?
Below I copied the input, output for 4 CPUs and output for 12 CPUs.
Thanks for any advice and best regards,
Jiri
---------------------------------------------------------------
input of the test case (low tolp and included degauss for historical
reasons only)
---------------------------------------------------------------
&control
calculation='cp',
restart_mode = 'from_scratch',
nstep=5, iprint=1, isave=1,
dt=150.0,
ndr=51, ndw=51,
pseudo_dir = '.',
outdir='.',
wf_collect=.false.
saverho=.false.
memory = 'small'
/
&system
ibrav = 14,
celldm(1) = 19.836,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat= 64,
ntyp= 3,
ecutwfc = 30.0,
ecutrho = 240.0,
nbnd = 420,
occupations= 'ensemble',
smearing = 'cs' ,
degauss = 0.00735 ,
nr1b = 22, nr2b = 22, nr3b = 22,
/
&electrons
orthogonalization = 'Gram-Schmidt',
startingwfc = 'random',
ampre = 0.02,
tcg = .true.,
passop= 0.2,
maxiter = 50,
emass_cutoff = 3.00,
conv_thr=1.d-5
n_inner = 2,
lambda_cold = 0.03,
niter_cold_restart = 2,
/
&ions
ion_velocities = 'from_input',
ion_dynamics='verlet',
tempw = 6000.,
ion_temperature = 'rescaling',
tolp = 30.0,
ion_radius(1)=1.0,
ion_radius(2)=1.0,
ion_radius(3)=1.0,
/
ATOMIC_SPECIES
Zr 91.224 zr_pbe_v1.uspp.F.UPF
Hf 178.49 hf_pbe_v1.uspp.F.UPF
Cu 63.546 Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {bohr}
Cu -0.59703395658321E+00 -0.21213309108474E+01
0.11189269054620E-02
Cu 0.28610398798894E+01 -0.49626363403747E+01
0.77743786398648E+01
Zr 0.37607428102140E+01 -0.24381603271615E+01
0.11319245694566E+02
Cu -0.11354255816395E+01 -0.29033162568541E+00
0.11654063446004E+02
Cu -0.85020731691273E+00 0.45809719414844E+00
-0.35342851678933E+01
Hf 0.46155713324982E+00 0.62003925991339E+01
0.25681810647873E+01
Zr -0.35248068766665E+01 0.83242093308236E+01
0.15239864585423E+02
Zr 0.26269134425009E+01 0.69124077301131E+01
0.11977284312880E+02
Cu -0.80182725955030E+00 0.11460179599178E+02
0.55143677004205E+00
Cu -0.48159472152874E+00 0.88733904691562E+01
0.60225974645729E+01
Cu 0.11557115163856E+01 0.11200520417222E+02
0.14075256445047E+02
Zr 0.55577642566573E+01 0.90643570886716E+01
0.14310567871230E+02
Zr 0.31952491725049E+01 0.15092055710056E+02
0.35617183610247E+01
Hf -0.11888831473393E+01 0.14972217012750E+02
0.39325415192251E+01
Zr -0.12175469311164E+01 0.13011473995915E+02
0.73867056177872E+01
Cu 0.18686714836433E-03 0.15897985608085E+02
0.15177123046576E+02
Hf 0.58156942027576E+01 0.18715159290263E+01
0.44591287341285E+01
Zr -0.95158910776655E-01 -0.38594090359358E+00
0.62047616337518E+01
Cu 0.68110687414086E+01 0.60687627252714E+00
0.11934359711299E+02
Zr 0.50633489283446E+01 -0.10215469965584E+01
0.16969096238276E+02
Cu 0.20610042368604E+01 0.16170732237783E+01
0.65901844733827E-01
Cu 0.21099090225889E+01 0.58589151272433E+01
0.74005093248383E+01
Zr 0.35019891374183E+00 0.43817353575017E+01
0.14356662269863E+02
Cu 0.66125008426777E+01 0.29043483456418E+01
0.15156985932700E+02
Zr 0.50316815917991E+01 0.57982258924680E+01
-0.21046429500893E+01
Zr 0.93825033859232E+01 0.16258706533839E+02
0.82596814796611E+01
Hf 0.51827868804659E+01 0.10645954163148E+02
0.75800550754278E+01
Cu 0.73029785524718E+01 0.12650985917368E+02
0.12208292308783E+02
Zr 0.57021782257118E+01 0.13278451885408E+02
-0.28371065431872E+01
Hf 0.54232702199069E+01 0.18000753605995E+02
0.65567334139958E+01
Cu 0.24096158378852E+01 0.12550211270980E+02
0.10876006121519E+02
Zr 0.75294628612889E+01 0.17917142207113E+02
0.21296652298731E+02
Zr 0.10383574945213E+02 0.10509214423685E+01
-0.15776911284183E+01
Cu 0.43100966401672E+01 0.20809348771946E+01
0.86461752957963E+01
Zr 0.97947310871541E+01 -0.22612885169535E+00
0.55217809845984E+01
Hf 0.10780783548546E+02 -0.23205689756179E+01
0.15893752534406E+02
Zr 0.16244238466079E+02 0.78946501083234E+01
0.24973951103384E+01
Zr 0.96836327491940E+01 0.57195455964692E+01
0.64404993438960E+01
Cu 0.77010408277508E+01 0.51655043293514E+01
0.11091111170533E+02
Cu 0.10791780850388E+02 0.31930813446166E+01
0.14391332809998E+02
Zr 0.54159333372596E+01 0.80300484828814E+01
0.42725235306528E+01
Hf 0.73293209619786E+01 0.56756172060683E+01
0.19335371005992E+01
Zr 0.10161344722680E+02 0.10196960279926E+02
0.95354086776358E+01
Cu 0.11211519152969E+02 0.89471444475750E+01
0.15487365724605E+02
Cu 0.83902591639081E+01 0.13291682214389E+02
0.18444019438646E+01
Zr 0.11499270336016E+02 0.26167828365091E+02
0.63182614236949E+00
Cu 0.71494240037883E+01 0.16674061817868E+02
0.13592838163126E+02
Cu 0.95500060180872E+01 0.13886058616080E+02
0.17990490681674E+02
Cu 0.15003457148108E+02 -0.60198349207496E+00
-0.36515574002417E+01
Cu 0.16244520212602E+02 0.36298579786105E-01
0.25760843607430E+01
Hf 0.15764848336492E+02 -0.11045039931323E+01
0.79005758742713E+01
Zr 0.13757051796875E+02 0.23569610896599E+01
0.87986538256318E+01
Cu 0.19274454988352E+02 0.64265403701488E+01
-0.18543367778375E+01
Zr 0.14261309386260E+02 0.31554072328370E+01
0.13914327695466E+00
Cu 0.11847835462160E+02 0.59410661017780E+01
0.11504775800520E+02
Hf 0.15430229416606E+02 0.35028853889630E+01
0.14623324244535E+02
Cu 0.13501301575031E+02 0.10935837096993E+02
0.14983986053979E+00
Cu 0.15641471295099E+02 0.35093288644458E+01
0.51390913929027E+01
Zr 0.16445045415329E+02 0.73852289317154E+01
0.78135870739928E+01
Zr 0.15219701252441E+02 0.14350698835702E+02
0.15415575392433E+02
Zr 0.13238011175128E+02 0.15713072723783E+02
0.42692791884882E+00
Hf 0.14115282222821E+02 0.13399523886057E+02
0.46337245539676E+01
Cu 0.13967679762184E+02 0.12812663804492E+02
0.91355635202764E+01
Zr 0.12237844627228E+02 0.15743766067373E+02
0.12503692682753E+02
ATOMIC_VELOCITIES
Cu 0.66562152446016E-05 -0.60999912208197E-04
-0.29687550059305E-03
Cu 0.28980545236267E-03 -0.46030429557161E-03
0.67991411504106E-03
Zr 0.58225160094554E-04 -0.81132090259434E-03
0.53160017872925E-03
Cu -0.68535258945000E-03 0.22651130893407E-03
-0.23120885092062E-03
Cu -0.33857896897323E-03 0.15256208710723E-05
0.28572686830071E-03
Hf -0.61345079227981E-04 -0.83209318736616E-04
-0.13329094627789E-03
Zr -0.44660416703412E-03 0.44292583714112E-03
-0.13619141342298E-03
Zr 0.52472299474347E-03 0.38769856207271E-03
0.19180715205062E-03
Cu 0.16787103618431E-03 -0.17918339080593E-03
0.49928075142116E-04
Cu -0.78794558466184E-05 -0.21347505331785E-03
0.15719377646581E-03
Cu -0.35891796102086E-03 0.82999469713214E-04
-0.66706213342828E-04
Zr 0.37494444956110E-04 -0.88129574497631E-03
0.11581574586576E-02
Zr 0.72584978307745E-03 0.10863565771501E-03
-0.12628139206044E-02
Hf 0.10597458890901E-04 -0.44240391680513E-04
0.72466385327451E-04
Zr -0.32794907893570E-03 0.91757547337527E-04
-0.15998578079093E-03
Cu 0.10005176046602E-04 -0.47309221708142E-03
0.34271127445895E-03
Hf -0.20286766580675E-03 0.18534409962766E-03
-0.60784872270586E-04
Zr -0.66212476514681E-03 0.56277688067571E-03
-0.81519786331554E-04
Cu 0.12718432004139E-03 0.69253609950403E-03
-0.23916355597413E-03
Zr -0.38820271532165E-03 0.45574600984527E-03
0.24940843936367E-03
Cu -0.16193901007478E-03 -0.32920096835865E-03
0.19929011930188E-03
Cu -0.22211330358990E-03 0.21067503995614E-03
0.25529435670458E-03
Zr 0.45701316452731E-03 -0.24685232726318E-03
-0.37874284472435E-03
Cu 0.29978667071472E-03 -0.65239200795400E-04
0.99743857959938E-04
Zr 0.13786859241431E-03 0.70692671964727E-03
-0.57960507535699E-03
Zr -0.10151710004439E-03 0.42732610231627E-03
-0.49420400704362E-04
Hf -0.44550750894714E-04 0.33740736483236E-04
0.49013445208810E-05
Cu -0.15431670069880E-03 -0.81707916721515E-03
-0.58077113176169E-03
Zr -0.31066201327908E-03 0.90974831845798E-04
0.18154572006624E-03
Hf -0.10585901738903E-03 -0.27013868063454E-04
0.66383932949321E-04
Cu -0.31880900087433E-03 -0.20181086032195E-03
0.10018175820245E-03
Zr -0.76975495768623E-03 -0.68182483414502E-03
-0.22400051103749E-03
Zr 0.89990543884862E-03 0.51974645788939E-03
0.49915310520933E-03
Cu -0.28814552078011E-03 0.68485269058339E-03
-0.25798312615513E-03
Zr -0.95200403561220E-04 0.20412247689953E-03
-0.87364022514370E-04
Hf 0.73715642648390E-04 -0.89271688769452E-04
0.17925851753569E-03
Zr 0.21866355243306E-03 0.59299434157272E-04
-0.40991018978129E-03
Zr 0.14048434850775E-03 -0.42007443376950E-05
-0.12292366469017E-02
Cu -0.11022049433215E-03 0.25223175340518E-03
0.13873972007829E-03
Cu 0.27343290906053E-03 0.27018542223229E-03
0.87208536068609E-04
Zr 0.43614218490747E-03 -0.11080812387191E-04
-0.43804465965889E-03
Hf 0.24678683033716E-03 0.56935147786546E-04
0.11805521723028E-03
Zr -0.13850166099542E-03 0.33871947508009E-03
-0.46560512549265E-03
Cu 0.40994010780477E-03 -0.38019091301896E-05
-0.11470490378197E-03
Cu -0.25233553639808E-03 0.34779655280771E-03
0.93508523083317E-04
Zr 0.10727180603404E-02 0.69270120193516E-03
-0.35049882876113E-03
Cu -0.28967967553277E-03 -0.53257091078835E-03
0.26938113578314E-03
Cu 0.19810279947233E-03 -0.12722162848963E-03
0.71334198773201E-03
Cu -0.27462532500935E-03 0.29455681827338E-03
0.30593822253909E-03
Cu -0.32902957247951E-03 0.11850500088558E-03
-0.41545940820460E-04
Hf -0.87818575480151E-04 -0.11310235937112E-03
0.22704909407070E-03
Zr -0.38022469580814E-03 0.26042994064820E-03
-0.38117222495100E-04
Cu -0.39464376031907E-04 0.47505336769927E-04
0.64718271815087E-03
Zr -0.30238854122420E-04 -0.23640468539451E-04
-0.14754464224151E-03
Cu 0.34045858136679E-03 0.93903636308874E-04
0.14005929382284E-03
Hf -0.39294587724349E-04 0.87797502626246E-04
0.69322040436770E-04
Cu -0.93226920875411E-04 -0.35231970620912E-03
-0.10672999804316E-03
Cu 0.16507807704073E-03 -0.59019535854910E-05
-0.13527486863740E-03
Zr -0.20385069452399E-03 0.12147830732159E-03
0.50727532200162E-03
Zr -0.11431609929159E-03 -0.11094920949457E-02
0.15482692478664E-03
Zr 0.33712035057580E-03 -0.64803169340391E-03
-0.37932395215368E-04
Hf 0.86780032405649E-04 -0.11596826149632E-04
0.16147621520942E-03
Cu -0.18836383348754E-03 -0.32782310922478E-03
0.34038782626292E-03
Zr 0.43633389894482E-03 -0.46893953057641E-03
-0.75101303850055E-03
---------------------------------------------------------------
output 4 CPUs
---------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: It appears that your OpenFabrics subsystem is configured to only
allow registering part of your physical memory. This can cause MPI jobs to
run with erratic performance, hang, and/or crash.
This may be caused by your OpenFabrics vendor limiting the amount of
physical memory that can be registered. You should investigate the
relevant Linux kernel module parameters that control how much physical
memory can be registered, and increase them to allow registering all
physical memory on your machine.
See this Open MPI FAQ item for more information on these Linux kernel module
parameters:
http://www.open-mpi.org/faq/?category=openfabrics#ib-locked-pages
Local host: tarkil14
Registerable memory: 4096 MiB
Total memory: 129089 MiB
Your MPI job will continue, but may be behave poorly and/or hang.
--------------------------------------------------------------------------
Program CP v.5.4.0 starts on 14Jun2017 at 17: 3:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Dumping input parameters
Waiting for input...
Reading input from standard input
Message from routine system_checkin :
degauss is not used in CP
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
./zr_pbe_v1.uspp.F.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
./hf_pbe_v1.uspp.F.UPF
file type is UPF v.1
Reading pseudopotential for specie # 3 from file :
./Cu.pbe-n-van_ak.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 5
Print out every 1 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 150.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 822273.68 [AU]
ibrav = 14
alat = 19.83600000
a1 = 19.83600000 0.00000000 0.00000000
a2 = 0.00000000 19.83600000 0.00000000
a3 = 0.00000000 0.00000000 19.83600000
b1 = 0.05041339 0.00000000 0.00000000
b2 = 0.00000000 0.05041339 0.00000000
b3 = 0.00000000 0.00000000 0.05041339
omega = 7804.80934906
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 50 |
| conv_thr = 0.00001000000 a.u. |
| passop = 0.20000 a.u. |
| niter_cg_restart = 20 |
========================================
ensemble-DFT calculation = T
grand-canonical calculation = F
=====================================
| ensemble-DFT parameters |
=====================================
| ninner = 2 |
| etemp = 0.00735 a.u. |
| ismear = 5 |
| fermi energy = 0.00000 a.u. |
=====================================
Full inner-cycle every: 2 Iterations
With step : 3.000000000000000E-002
Energy Cut-offs
---------------
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 17.3 , Gcutrho = 48.9 Gcuts = 34.6
NOTA BENE: refg, mmx = 0.050000 5760
Orthog. with Gram-Schmidt
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 740, of States = 420
Occupation numbers :
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 192 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Initial ion velocities read from input
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 26 mass = 166291.18 (a.u.), 91.22
(amu) rcmax = 1.00 (a.u.)
3.760743 -2.438160 11.319246
-3.524807 8.324209 15.239865
2.626913 6.912408 11.977284
5.557764 9.064357 14.310568
3.195249 15.092056 3.561718
-1.217547 13.011474 7.386706
-0.095159 -0.385941 6.204762
5.063349 -1.021547 16.969096
0.350199 4.381735 14.356662
5.031682 5.798226 -2.104643
9.382503 16.258707 8.259681
5.702178 13.278452 -2.837107
7.529463 17.917142 21.296652
10.383575 1.050921 -1.577691
9.794731 -0.226129 5.521781
16.244238 7.894650 2.497395
9.683633 5.719546 6.440499
5.415933 8.030048 4.272524
10.161345 10.196960 9.535409
11.499270 26.167828 0.631826
13.757052 2.356961 8.798654
14.261309 3.155407 0.139143
16.445045 7.385229 7.813587
15.219701 14.350699 15.415575
13.238011 15.713073 0.426928
12.237845 15.743766 12.503693
Species 2 atoms = 10 mass = 325367.37 (a.u.), 178.49
(amu) rcmax = 1.00 (a.u.)
0.461557 6.200393 2.568181
-1.188883 14.972217 3.932542
5.815694 1.871516 4.459129
5.182787 10.645954 7.580055
5.423270 18.000754 6.556733
10.780784 -2.320569 15.893753
7.329321 5.675617 1.933537
15.764848 -1.104504 7.900576
15.430229 3.502885 14.623324
14.115282 13.399524 4.633725
Species 3 atoms = 28 mass = 115837.27 (a.u.), 63.55
(amu) rcmax = 1.00 (a.u.)
-0.597034 -2.121331 0.001119
2.861040 -4.962636 7.774379
-1.135426 -0.290332 11.654063
-0.850207 0.458097 -3.534285
-0.801827 11.460180 0.551437
-0.481595 8.873390 6.022597
1.155712 11.200520 14.075256
0.000187 15.897986 15.177123
6.811069 0.606876 11.934360
2.061004 1.617073 0.065902
2.109909 5.858915 7.400509
6.612501 2.904348 15.156986
7.302979 12.650986 12.208292
2.409616 12.550211 10.876006
4.310097 2.080935 8.646175
7.701041 5.165504 11.091111
10.791781 3.193081 14.391333
11.211519 8.947144 15.487366
8.390259 13.291682 1.844402
7.149424 16.674062 13.592838
9.550006 13.886059 17.990491
15.003457 -0.601983 -3.651557
16.244520 0.036299 2.576084
19.274455 6.426540 -1.854337
11.847835 5.941066 11.504776
13.501302 10.935837 0.149840
15.641471 3.509329 5.139091
13.967680 12.812664 9.135564
Ionic position read from input file
All atoms are allowed to move
Ionic temperature control via rescaling of velocities :
temperature required = 6000.00000K, tolerance = 30.00000K
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 0
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units
2pi/alat):
1 19.8360 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 19.8360 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 19.8360 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1877 940 236 122425 43320 5407
Max 1880 941 240 122428 43357 5408
Sum 7513 3761 949 489705 173349 21631
Tot 3757 1881 475
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
100 100 100 100 100 25 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100
Local number of cell to store the grid ( nrxx ) = 250000
Number of x-y planes for each processors:
nr3l = 25 25 25 25
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
nr3sl = 18 18 18 18
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
4.7606 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7606 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7606 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
244853 61213 61214 61213.25
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
86675 21660 21679 21668.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10816 2704 2704 2704.00
Small box Mesh
ngb = 3382 not distributed to processors
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
unit vectors of box grid cell
in real space: in reciprocal space:
4.7606 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7606 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7606 0.0000 0.0000 1.0000
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00500 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 18 3382 1
625 5
qqq
-0.4309 -0.3579 0.0000 0.0000 0.0000 0.0000
-0.3579 -0.3191 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.2258 0.1791 0.0000 0.0000
0.0000 0.0000 0.1791 0.0223 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.9522 -0.8348
0.0000 0.0000 0.0000 0.0000 -0.8348 0.6318
nlinit nh(is), ngb, is, kkbeta, lmaxq = 26 3382 2
679 7
qqq
-0.6609 -0.1772 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000
-0.1772 -0.0341 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000
0.3434 0.0684 -0.1392 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.1379 -0.1003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.1003 -0.0787 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.1002 0.0906 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0906 0.0715 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1778
nlinit nh(is), ngb, is, kkbeta, lmaxq = 18 3382 3
607 5
qqq
-0.6018 0.3600 0.0000 0.0000 0.0000 0.0000
0.3600 -0.0621 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.4456 0.1813 0.0000 0.0000
0.0000 0.0000 0.1813 0.3681 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 10.7923 -10.7501
0.0000 0.0000 0.0000 0.0000 -10.7501 10.6509
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
9 indv= 5 ang. mom= 2
10 indv= 5 ang. mom= 2
11 indv= 5 ang. mom= 2
12 indv= 5 ang. mom= 2
13 indv= 5 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 6 ang. mom= 2
16 indv= 6 ang. mom= 2
17 indv= 6 ang. mom= 2
18 indv= 6 ang. mom= 2
dion
0.2057 -0.7540 0.0000 0.0000 0.0000 0.0000
-0.7540 -1.0886 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 2.1450 1.9813 0.0000 0.0000
0.0000 0.0000 1.9813 2.3817 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 5.2792 -5.7883
0.0000 0.0000 0.0000 0.0000 -5.7883 6.6278
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 0
4 indv= 4 ang. mom= 1
5 indv= 4 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 5 ang. mom= 1
8 indv= 5 ang. mom= 1
9 indv= 5 ang. mom= 1
10 indv= 6 ang. mom= 2
11 indv= 6 ang. mom= 2
12 indv= 6 ang. mom= 2
13 indv= 6 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 7 ang. mom= 2
16 indv= 7 ang. mom= 2
17 indv= 7 ang. mom= 2
18 indv= 7 ang. mom= 2
19 indv= 7 ang. mom= 2
20 indv= 8 ang. mom= 3
21 indv= 8 ang. mom= 3
22 indv= 8 ang. mom= 3
23 indv= 8 ang. mom= 3
24 indv= 8 ang. mom= 3
25 indv= 8 ang. mom= 3
26 indv= 8 ang. mom= 3
dion
-2.0269 -0.5211 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000
-0.5211 -1.9932 1.9858 0.0000 0.0000 0.0000 0.0000 0.0000
0.9333 1.9858 -2.9584 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -1.8737 -0.7378 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7378 -0.9031 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -1.0825 -0.0915 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0915 0.0916 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4614
Specie: 3
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
9 indv= 5 ang. mom= 2
10 indv= 5 ang. mom= 2
11 indv= 5 ang. mom= 2
12 indv= 5 ang. mom= 2
13 indv= 5 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 6 ang. mom= 2
16 indv= 6 ang. mom= 2
17 indv= 6 ang. mom= 2
18 indv= 6 ang. mom= 2
dion
0.2971 1.1796 0.0000 0.0000 0.0000 0.0000
1.1796 -0.8257 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.4331 1.5120 0.0000 0.0000
0.0000 0.0000 1.5120 -0.3900 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 27.1732 -30.6331
0.0000 0.0000 0.0000 0.0000 -30.6331 34.4010
Cell parameters from input file are used in electron mass
preconditioning
init_tpiba2= 0.10033479
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic
dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 420
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
formf: eself= 3419.73323
formf: vps(g=0)= -0.0025408 rhops(g=0)= -0.0015375
formf: sum_g vps(g)= -1.1196525 sum_g rhops(g)= -1.0782915
formf: vps(g=0)= 0.0021611 rhops(g=0)= -0.0015375
formf: sum_g vps(g)= 2.9990755 sum_g rhops(g)= -1.0782915
formf: vps(g=0)= -0.0020084 rhops(g=0)= -0.0014094
formf: sum_g vps(g)= -1.6433707 sum_g rhops(g)= -0.9884339
Delta V(G=0): 0.297865Ry, 8.105315eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000001 2.000009
2.000019 2.000121 2.000188 2.000559 2.002175 2.002866 2.006928
2.008291 2.024157 2.053916
2.061709 2.091790 2.130756 2.141523 2.112127 1.967212 1.929453
1.518113 1.389333 1.091646
0.725418 0.333132 0.226033 0.150141 0.007869 0.005397 0.000263
0.000939 0.004029 0.005138
0.005209 0.001859 0.000827 0.000367 0.000247 0.000207 0.000026
0.000004 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi ekinc temph tempp etot enthal
econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 7165 -3781.610466 -3781.610435 -3779.432007 50
writing restart file: ./cp_51.save
restart file written in 0.075 sec.
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000001 2.000017
2.000022 2.000092 2.000291 2.001307 2.002726 2.004393 2.008014
2.009100 2.021553 2.051393
2.062679 2.101895 2.129661 2.141703 2.057808 1.988049 1.982301
1.520897 1.280761 1.122662
0.724301 0.351705 0.279086 0.126404 0.010149 0.004031 0.000070
0.000556 0.001864 0.005257
0.005216 0.001679 0.001056 0.000726 0.000264 0.000229 0.000060
0.000013 0.000003 0.000002
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 1918 -3781.723016 -3781.723104 -3781.139943 34
writing restart file: ./cp_51.save
restart file written in 0.077 sec.
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.000002 2.000012
2.000025 2.000075 2.000724 2.001807 2.003635 2.007170 2.008660
2.014658 2.016042 2.043196
2.054627 2.105535 2.112083 2.141501 2.010640 2.002787 1.892153
1.572453 1.276625 1.016245
0.759956 0.564718 0.285061 0.067887 0.024993 0.001019 0.000023
0.000634 0.001655 0.005223
0.003900 0.001726 0.001029 0.000821 0.000402 0.000183 0.000086
0.000023 0.000004 0.000003
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 3 6707 -3781.939652 -3781.940852 -3779.901533 30
writing restart file: ./cp_51.save
restart file written in 0.078 sec.
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.000003 2.000007
2.000016 2.000269 2.001030 2.001556 2.003296 2.006817 2.009252
2.014920 2.022851 2.043617
2.060752 2.066493 2.128003 2.133792 2.023903 1.866022 1.833173
1.607390 1.334741 1.021254
0.852921 0.640614 0.204849 0.095886 0.007962 0.003897 0.000314
0.000407 0.001386 0.005243
0.003374 0.001646 0.001184 0.000505 0.000413 0.000111 0.000091
0.000027 0.000005 0.000004
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 4 6543 -3782.106298 -3782.108234 -3780.118843 30
writing restart file: ./cp_51.save
restart file written in 0.067 sec.
* Physical Quantities at step: 5
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000004 2.000011
2.000026 2.000364 2.000765 2.002159 2.002447 2.005257 2.008924
2.020447 2.028080 2.042044
2.064567 2.074021 2.122220 2.141452 2.073519 1.825990 1.758647
1.519378 1.437534 1.007876
0.884685 0.638075 0.222229 0.069539 0.030115 0.003163 0.001148
0.000046 0.001547 0.005238
0.004291 0.002777 0.000557 0.000392 0.000216 0.000148 0.000061
0.000030 0.000006 0.000003
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
total energy = -3782.22605193228 Hartree a.u.
kinetic energy = 700.56169 Hartree a.u.
electrostatic energy = -3199.11100 Hartree a.u.
esr = 0.04102 Hartree a.u.
eself = 3419.73323 Hartree a.u.
pseudopotential energy = -505.82859 Hartree a.u.
n-l pseudopotential energy = 434.50486 Hartree a.u.
exchange-correlation energy = -1212.35300 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Allocated memory (kb) = 474876
CELL_PARAMETERS
19.83600000 0.00000000 0.00000000
0.00000000 19.83600000 0.00000000
0.00000000 0.00000000 19.83600000
System Density [g/cm^3] : 8.5228916042
System Volume [A.U.^3] : 7804.8093490560
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
Cu -0.59097147891977E+00 -0.21870589499182E+01
-0.12826935667053E+00
Cu 0.29271461031531E+01 -0.51820225926291E+01
0.80121464855390E+01
Zr 0.36144504016647E+01 -0.27550132572410E+01
0.11581100426459E+02
Cu -0.14189386692513E+01 -0.19839597337032E+00
0.11592008420852E+02
Cu -0.90497695982023E+00 0.42171662249042E+00
-0.33932580038926E+01
Hf 0.49664283829495E+00 0.60975183646257E+01
0.25016624786880E+01
Zr -0.37280376108647E+01 0.86078428385053E+01
0.15169159070748E+02
Zr 0.28798906037681E+01 0.70925115075068E+01
0.11908144962819E+02
Cu -0.71243721702949E+00 0.11388272257311E+02
0.51966462450886E+00
Cu -0.17814909319429E+00 0.89710630817793E+01
0.59611551064220E+01
Cu 0.86356859734239E+00 0.11195232523781E+02
0.14294373160409E+02
Zr 0.56880903466081E+01 0.87535300191711E+01
0.14781329865507E+02
Zr 0.35608848764003E+01 0.15099693789776E+02
0.28386179477719E+01
Hf -0.12168397744323E+01 0.15014522251038E+02
0.38565915182741E+01
Zr -0.14157895852855E+01 0.12984159919406E+02
0.75835668053933E+01
Cu 0.58828630875302E-01 0.15705879983281E+02
0.15320876320630E+02
Hf 0.56483156733876E+01 0.20396733188296E+01
0.43819428635168E+01
Zr -0.23719245828862E+00 -0.49191795457444E-01
0.61600384033889E+01
Cu 0.69906683226931E+01 0.92234378057428E+00
0.11711728257058E+02
Zr 0.48041260727158E+01 -0.81864362959376E+00
0.17101431605752E+02
Cu 0.19871505873257E+01 0.15170960560996E+01
0.17495565750214E+00
Cu 0.20429067188601E+01 0.58718710381525E+01
0.74961205655472E+01
Zr 0.55339110627061E+00 0.41504366384821E+01
0.14172203296990E+02
Cu 0.67348212532593E+01 0.29046495255930E+01
0.15174982201852E+02
Zr 0.49790139222201E+01 0.61176558199802E+01
-0.22778656680340E+01
Zr 0.93784741655978E+01 0.16303356565878E+02
0.83201153882466E+01
Hf 0.51648771734184E+01 0.10697655562241E+02
0.76512514234288E+01
Cu 0.72351589405600E+01 0.12374904004593E+02
0.11929921036603E+02
Zr 0.53836033982124E+01 0.13306905895370E+02
-0.27484709538997E+01
Hf 0.53696211929650E+01 0.17974586413387E+02
0.65938452200467E+01
Cu 0.23127017021742E+01 0.12422782674038E+02
0.10934344273425E+02
Zr 0.72539077774290E+01 0.17564672494266E+02
0.21148436303432E+02
Zr 0.10678811162444E+02 0.13962921506887E+01
-0.11971395626682E+01
Cu 0.41335295242299E+01 0.24569712669436E+01
0.86604869568617E+01
Zr 0.99867454734338E+01 -0.77315550278013E-01
0.54285680577944E+01
Hf 0.10778591871497E+02 -0.23396444523883E+01
0.15975210261019E+02
Zr 0.16235826675237E+02 0.79786126305140E+01
0.23198762576973E+01
Zr 0.97995460078001E+01 0.57248231562872E+01
0.59838375435003E+01
Cu 0.76070504121992E+01 0.52825793867947E+01
0.11129955798099E+02
Cu 0.10885295239615E+02 0.33041794011418E+01
0.14383399201359E+02
Zr 0.54167559934758E+01 0.81830982793799E+01
0.41373961926369E+01
Hf 0.74922727615130E+01 0.55895573494592E+01
0.18756029454706E+01
Zr 0.10155406984495E+02 0.10296733218255E+02
0.93464662738407E+01
Cu 0.11362021133500E+02 0.89710589307491E+01
0.15438048735656E+02
Cu 0.82582118435062E+01 0.13332343686451E+02
0.20776310739705E+01
Zr 0.11929125172658E+02 0.26574584761254E+02
0.42824007268764E+00
Cu 0.71386910925626E+01 0.16335758169062E+02
0.13692640994464E+02
Cu 0.98359629832537E+01 0.13707938290778E+02
0.18186927363986E+02
Cu 0.14897013964577E+02 -0.57659904476848E+00
-0.34822429458045E+01
Cu 0.16134124718241E+02 -0.31460330066085E-01
0.25955620847353E+01
Hf 0.15703364362884E+02 -0.12614670567188E+01
0.79701403687059E+01
Zr 0.13463668766884E+02 0.25562157556354E+01
0.89315192103205E+01
Cu 0.19249405817915E+02 0.64682289488152E+01
-0.15089266475175E+01
Zr 0.14384416839005E+02 0.31213013157649E+01
0.77962045884074E-01
Cu 0.12067018977675E+02 0.60776368148486E+01
0.11536736471623E+02
Hf 0.15395776785666E+02 0.35485539705490E+01
0.14613563535576E+02
Cu 0.13447404407031E+02 0.10811364429141E+02
0.25886247164640E-01
Cu 0.15761861061409E+02 0.35324234636552E+01
0.49885978582251E+01
Zr 0.16169071023843E+02 0.73525039468001E+01
0.82262086930977E+01
Zr 0.15248773138424E+02 0.13805247232083E+02
0.15507133624177E+02
Zr 0.13439195662306E+02 0.15547884818291E+02
0.46088532734819E+00
Hf 0.14088380850449E+02 0.13362016349461E+02
0.47084521028119E+01
Cu 0.13939727917885E+02 0.12670253085429E+02
0.93272982199965E+01
Zr 0.12445172140154E+02 0.15520125713258E+02
0.12011603766328E+02
ATOMIC_VELOCITIES
Cu 0.83104479956387E-05 -0.16526627345326E-03
-0.21486199813149E-03
Cu 0.74087988198733E-04 -0.34996470955446E-03
0.22456424822902E-03
Zr -0.38981678167862E-03 -0.49427513340933E-03
0.50230733985292E-03
Cu -0.49156528430683E-03 0.16262358529809E-03
-0.62411446838329E-04
Cu -0.18555487053064E-04 -0.82683778123040E-04
0.24682320134679E-03
Hf 0.12206744380356E-03 -0.24388741982516E-03
-0.10474816997699E-03
Zr -0.34204203145015E-03 0.55219652268126E-03
-0.12705811054507E-03
Zr 0.45939413076141E-03 0.33237923246880E-03
-0.24429496154673E-03
Cu 0.18239961299535E-03 -0.11975930863696E-03
-0.10990968631849E-03
Cu 0.68714862082868E-03 0.29873522422991E-03
-0.17324393145236E-03
Cu -0.62394392889787E-03 -0.49411454356636E-04
0.59350895486567E-03
Zr 0.36084980008151E-03 -0.40757160010272E-03
0.76914700125125E-03
Zr 0.63474087546823E-03 -0.20137482524492E-04
-0.13658992867193E-02
Hf -0.52685204067968E-04 0.12134863141823E-03
-0.21463408060961E-03
Zr -0.39555078861397E-03 -0.93683408817716E-04
0.56180159655032E-03
Cu 0.14657901209727E-03 -0.32728261679611E-03
0.25695157808741E-03
Hf -0.37612300653850E-03 0.35544464562619E-03
-0.17651136328167E-03
Zr -0.12254330786508E-03 0.67584527960693E-03
-0.88529944384645E-04
Cu 0.39968891104876E-03 0.49708557616984E-03
-0.50486083436742E-03
Zr -0.52958425182941E-03 0.36207364165602E-03
0.22582484238619E-03
Cu -0.14380115997348E-03 -0.13656718116727E-03
0.22724599222095E-03
Cu -0.10575769474358E-03 -0.33787334187883E-04
0.14682193017779E-03
Zr 0.34786991029772E-03 -0.50065195557067E-03
-0.33462177149858E-03
Cu 0.21708671964665E-03 0.23956786124506E-04
0.34081183265857E-04
Zr -0.20783767299789E-03 0.52659387835256E-03
-0.18879208613683E-03
Zr 0.15428350272423E-04 -0.29211974481131E-04
0.17404693807064E-03
Hf -0.29658930100275E-04 0.11804383633929E-03
0.17740165753834E-03
Cu -0.14613797256404E-03 -0.42674833257185E-03
-0.48767936757859E-03
Zr -0.68377954296607E-03 0.46692050068045E-04
0.16862397471556E-03
Hf -0.11295426535165E-03 -0.48649032877394E-04
0.77108879774381E-04
Cu -0.16637481753891E-03 -0.32180610992899E-03
0.19384253556804E-03
Zr -0.41637184271414E-03 -0.63693411354596E-03
-0.31314842231164E-03
Zr 0.41209175438038E-03 0.66506496141261E-03
0.79107400914868E-03
Cu -0.34484871942059E-03 0.69482392983727E-03
0.13728268524420E-03
Zr 0.52809178822025E-03 0.31221900869758E-03
-0.22802356655620E-03
Hf -0.32123515293414E-04 -0.18100767783079E-04
0.13823675949948E-03
Zr -0.77018652143629E-04 0.19770185593026E-03
-0.27889371378328E-03
Zr 0.28182123491359E-03 0.27181037976876E-04
-0.71115924927901E-03
Cu -0.17632837792744E-03 0.22977974764299E-03
0.36410640766241E-04
Cu 0.12999976706117E-03 0.18118896368926E-03
-0.44992212139242E-04
Zr -0.14224613205976E-03 0.40155577716832E-03
-0.22355787986611E-03
Hf 0.33970544904797E-03 -0.24076297442479E-03
-0.20759987487865E-03
Zr 0.40124149644718E-04 0.11033306872393E-03
-0.33956167390516E-03
Cu 0.23455514511366E-03 0.70310380620392E-04
-0.91793734261403E-04
Cu -0.24114453903753E-03 -0.52998621311732E-04
0.58051222270148E-03
Zr 0.68413627607160E-03 0.80168429270953E-03
-0.41978652929445E-03
Cu 0.90775079409558E-04 -0.65548633801809E-03
0.17162050850822E-03
Cu 0.61269576028971E-03 -0.45072724669732E-03
0.23964919503882E-03
Cu -0.16568160492047E-03 -0.62005828473016E-04
0.32899511178377E-03
Cu -0.17273806114398E-03 -0.24430021467742E-03
0.67581683073715E-04
Hf -0.14065155104680E-03 -0.36071762254692E-03
0.98936072912667E-04
Zr -0.61174387803558E-03 0.39854985423789E-03
0.34082456214740E-03
Cu -0.74295030873191E-04 0.85657038943094E-04
0.54242067080433E-03
Zr 0.36790667508939E-03 -0.66316717938591E-04
-0.88027974049863E-04
Cu 0.43399732494991E-03 0.35024477173131E-03
0.32260057041792E-04
Hf -0.64136250260638E-04 0.93716907466042E-04
-0.57001097626033E-04
Cu -0.94652856816373E-04 -0.15246916436961E-03
-0.30200511566699E-03
Cu 0.24379664202715E-03 0.70795324099163E-04
-0.30626445560798E-03
Zr -0.57119172900920E-03 -0.90095476943208E-04
0.84491415895218E-03
Zr 0.10311764228209E-03 -0.10140897408999E-02
0.17582655689148E-03
Zr 0.41775125094910E-03 -0.17879068224259E-03
0.10718669543180E-03
Hf -0.10837301082606E-03 -0.98616755450736E-04
0.14288357622946E-03
Cu 0.33568740202915E-04 -0.29262890010404E-03
0.34396039146618E-03
Zr 0.36129301571757E-03 -0.36825977165489E-03
-0.93068978125154E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.10E+04 1.7817E-01
2 3.32E+03 1.8848E-02
3 3.18E+03 6.9867E-02
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 5 6388 -3782.226052 -3782.228044 -3780.285713 30
writing restart file: ./cp_51.save
restart file written in 0.067 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 701.79554 701.79554 (AU)
epot : -4918.40135 -4918.40135 (AU)
total energy : -3781.92110 -3781.92110 (AU)
temperature : 5744.88051 5744.88051 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -3780.17561 -3780.17561 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 7804.80935 7804.80935 (AU)
Called by MAIN_LOOP:
initialize : 16.42s CPU 16.52s WALL ( 1 calls)
main_loop : 16773.69s CPU 16767.24s WALL ( 5 calls)
cpr_total : 16773.93s CPU 16767.62s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 16773.93s CPU 16767.62s WALL ( 5 calls)
move_electro : 16773.45s CPU 16766.96s WALL ( 5 calls)
Called by move_electrons:
rhoofr : 1003.47s CPU 1003.83s WALL ( 1024 calls)
vofrho : 277.36s CPU 277.42s WALL ( 1024 calls)
dforce : 2537.90s CPU 2537.42s WALL ( 109620 calls)
calphi : 42.12s CPU 42.12s WALL ( 174 calls)
newd : 1679.53s CPU 1681.80s WALL ( 522 calls)
nlfl : 0.66s CPU 0.66s WALL ( 5 calls)
gram : 3210.48s CPU 3208.05s WALL ( 344 calls)
Small boxes:
rhov : 97.75s CPU 97.72s WALL ( 1024 calls)
fftb : 828.54s CPU 828.67s WALL ( 3250338 calls)
set_cc : 12.79s CPU 12.94s WALL ( 1025 calls)
forcecc : 29.59s CPU 29.68s WALL ( 1024 calls)
Low-level routines:
prefor : 2.68s CPU 2.72s WALL ( 185 calls)
nlfq : 8.49s CPU 8.48s WALL ( 5 calls)
nlsm1 : 736.73s CPU 736.21s WALL ( 1198 calls)
nlsm2 : 15.42s CPU 15.41s WALL ( 10 calls)
fft : 131.49s CPU 131.42s WALL ( 10240 calls)
ffts : 5.97s CPU 5.92s WALL ( 2048 calls)
fft_scatter : 605.99s CPU 605.67s WALL ( 446568 calls)
betagx : 3.41s CPU 3.41s WALL ( 1 calls)
qradx : 2.30s CPU 2.31s WALL ( 1 calls)
gram : 3210.48s CPU 3208.05s WALL ( 344 calls)
nlinit : 6.54s CPU 6.58s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.38s CPU 0.41s WALL ( 1 calls)
from_scratch : 9.83s CPU 9.86s WALL ( 1 calls)
strucf : 0.06s CPU 0.05s WALL ( 6 calls)
calbec : 736.74s CPU 736.21s WALL ( 1198 calls)
runcg_uspp : 16773.45s CPU 16766.96s WALL ( 5 calls)
inner_loop : 5887.37s CPU 5886.76s WALL ( 174 calls)
rotate : 3093.32s CPU 3090.75s WALL ( 1024 calls)
calcmt : 15.40s CPU 15.36s WALL ( 343 calls)
pc2 : 186.50s CPU 186.76s WALL ( 507 calls)
pcdaga2 : 631.26s CPU 630.86s WALL ( 169 calls)
set_x_minus1 : 151.59s CPU 151.49s WALL ( 10 calls)
xminus1 : 1062.83s CPU 1061.92s WALL ( 338 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 5 calls)
ALLTOALL : 18.00s CPU 17.73s WALL ( 434280 calls)
CP : 4h39m CPU 4h39m WALL
This run was terminated on: 21:42:54 14Jun2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
---------------------------------------------------------------
output 12 CPUs
---------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: It appears that your OpenFabrics subsystem is configured to only
allow registering part of your physical memory. This can cause MPI jobs to
run with erratic performance, hang, and/or crash.
This may be caused by your OpenFabrics vendor limiting the amount of
physical memory that can be registered. You should investigate the
relevant Linux kernel module parameters that control how much physical
memory can be registered, and increase them to allow registering all
physical memory on your machine.
See this Open MPI FAQ item for more information on these Linux kernel module
parameters:
http://www.open-mpi.org/faq/?category=openfabrics#ib-locked-pages
Local host: ida28
Registerable memory: 4096 MiB
Total memory: 129095 MiB
Your MPI job will continue, but may be behave poorly and/or hang.
--------------------------------------------------------------------------
Program CP v.5.4.0 starts on 15Jun2017 at 10: 3:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 12 processors
R & G space division: proc/nbgrp/npool/nimage = 12
Dumping input parameters
Waiting for input...
Reading input from standard input
Message from routine system_checkin :
degauss is not used in CP
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
./zr_pbe_v1.uspp.F.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
./hf_pbe_v1.uspp.F.UPF
file type is UPF v.1
Reading pseudopotential for specie # 3 from file :
./Cu.pbe-n-van_ak.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 5
Print out every 1 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 150.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 822273.68 [AU]
ibrav = 14
alat = 19.83600000
a1 = 19.83600000 0.00000000 0.00000000
a2 = 0.00000000 19.83600000 0.00000000
a3 = 0.00000000 0.00000000 19.83600000
b1 = 0.05041339 0.00000000 0.00000000
b2 = 0.00000000 0.05041339 0.00000000
b3 = 0.00000000 0.00000000 0.05041339
omega = 7804.80934906
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 50 |
| conv_thr = 0.00001000000 a.u. |
| passop = 0.20000 a.u. |
| niter_cg_restart = 20 |
========================================
ensemble-DFT calculation = T
grand-canonical calculation = F
=====================================
| ensemble-DFT parameters |
=====================================
| ninner = 2 |
| etemp = 0.00735 a.u. |
| ismear = 5 |
| fermi energy = 0.00000 a.u. |
=====================================
Full inner-cycle every: 2 Iterations
With step : 3.000000000000000E-002
Energy Cut-offs
---------------
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 17.3 , Gcutrho = 48.9 Gcuts = 34.6
NOTA BENE: refg, mmx = 0.050000 5760
Orthog. with Gram-Schmidt
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 740, of States = 420
Occupation numbers :
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 192 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Initial ion velocities read from input
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 26 mass = 166291.18 (a.u.), 91.22
(amu) rcmax = 1.00 (a.u.)
3.760743 -2.438160 11.319246
-3.524807 8.324209 15.239865
2.626913 6.912408 11.977284
5.557764 9.064357 14.310568
3.195249 15.092056 3.561718
-1.217547 13.011474 7.386706
-0.095159 -0.385941 6.204762
5.063349 -1.021547 16.969096
0.350199 4.381735 14.356662
5.031682 5.798226 -2.104643
9.382503 16.258707 8.259681
5.702178 13.278452 -2.837107
7.529463 17.917142 21.296652
10.383575 1.050921 -1.577691
9.794731 -0.226129 5.521781
16.244238 7.894650 2.497395
9.683633 5.719546 6.440499
5.415933 8.030048 4.272524
10.161345 10.196960 9.535409
11.499270 26.167828 0.631826
13.757052 2.356961 8.798654
14.261309 3.155407 0.139143
16.445045 7.385229 7.813587
15.219701 14.350699 15.415575
13.238011 15.713073 0.426928
12.237845 15.743766 12.503693
Species 2 atoms = 10 mass = 325367.37 (a.u.), 178.49
(amu) rcmax = 1.00 (a.u.)
0.461557 6.200393 2.568181
-1.188883 14.972217 3.932542
5.815694 1.871516 4.459129
5.182787 10.645954 7.580055
5.423270 18.000754 6.556733
10.780784 -2.320569 15.893753
7.329321 5.675617 1.933537
15.764848 -1.104504 7.900576
15.430229 3.502885 14.623324
14.115282 13.399524 4.633725
Species 3 atoms = 28 mass = 115837.27 (a.u.), 63.55
(amu) rcmax = 1.00 (a.u.)
-0.597034 -2.121331 0.001119
2.861040 -4.962636 7.774379
-1.135426 -0.290332 11.654063
-0.850207 0.458097 -3.534285
-0.801827 11.460180 0.551437
-0.481595 8.873390 6.022597
1.155712 11.200520 14.075256
0.000187 15.897986 15.177123
6.811069 0.606876 11.934360
2.061004 1.617073 0.065902
2.109909 5.858915 7.400509
6.612501 2.904348 15.156986
7.302979 12.650986 12.208292
2.409616 12.550211 10.876006
4.310097 2.080935 8.646175
7.701041 5.165504 11.091111
10.791781 3.193081 14.391333
11.211519 8.947144 15.487366
8.390259 13.291682 1.844402
7.149424 16.674062 13.592838
9.550006 13.886059 17.990491
15.003457 -0.601983 -3.651557
16.244520 0.036299 2.576084
19.274455 6.426540 -1.854337
11.847835 5.941066 11.504776
13.501302 10.935837 0.149840
15.641471 3.509329 5.139091
13.967680 12.812664 9.135564
Ionic position read from input file
All atoms are allowed to move
Ionic temperature control via rescaling of velocities :
temperature required = 6000.00000K, tolerance = 30.00000K
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 0
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units
2pi/alat):
1 19.8360 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 19.8360 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 19.8360 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 625 312 78 40806 14412 1801
Max 628 314 82 40812 14470 1804
Sum 7513 3761 949 489705 173349 21631
Tot 3757 1881 475
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
100 100 100 100 100 9 1 1 12
Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100
Local number of cell to store the grid ( nrxx ) = 90000
Number of x-y planes for each processors:
nr3l = 9 9 9 9 8 8 8 8 8 8
nr3l = 8 8
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 6 1 1 12
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 31104
Number of x-y planes for each processors:
nr3sl = 6 6 6 6 6 6 6 6 6 6
nr3sl = 6 6
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
4.7606 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7606 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7606 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
244853 20403 20406 20404.42
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
86675 7206 7235 7222.92
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10816 901 902 901.33
Small box Mesh
ngb = 3382 not distributed to processors
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
unit vectors of box grid cell
in real space: in reciprocal space:
4.7606 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7606 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7606 0.0000 0.0000 1.0000
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00627 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 18 3382 1
625 5
qqq
-0.4309 -0.3579 0.0000 0.0000 0.0000 0.0000
-0.3579 -0.3191 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.2258 0.1791 0.0000 0.0000
0.0000 0.0000 0.1791 0.0223 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.9522 -0.8348
0.0000 0.0000 0.0000 0.0000 -0.8348 0.6318
nlinit nh(is), ngb, is, kkbeta, lmaxq = 26 3382 2
679 7
qqq
-0.6609 -0.1772 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000
-0.1772 -0.0341 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000
0.3434 0.0684 -0.1392 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.1379 -0.1003 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.1003 -0.0787 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.1002 0.0906 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0906 0.0715 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1778
nlinit nh(is), ngb, is, kkbeta, lmaxq = 18 3382 3
607 5
qqq
-0.6018 0.3600 0.0000 0.0000 0.0000 0.0000
0.3600 -0.0621 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.4456 0.1813 0.0000 0.0000
0.0000 0.0000 0.1813 0.3681 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 10.7923 -10.7501
0.0000 0.0000 0.0000 0.0000 -10.7501 10.6509
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
9 indv= 5 ang. mom= 2
10 indv= 5 ang. mom= 2
11 indv= 5 ang. mom= 2
12 indv= 5 ang. mom= 2
13 indv= 5 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 6 ang. mom= 2
16 indv= 6 ang. mom= 2
17 indv= 6 ang. mom= 2
18 indv= 6 ang. mom= 2
dion
0.2057 -0.7540 0.0000 0.0000 0.0000 0.0000
-0.7540 -1.0886 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 2.1450 1.9813 0.0000 0.0000
0.0000 0.0000 1.9813 2.3817 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 5.2792 -5.7883
0.0000 0.0000 0.0000 0.0000 -5.7883 6.6278
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 0
4 indv= 4 ang. mom= 1
5 indv= 4 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 5 ang. mom= 1
8 indv= 5 ang. mom= 1
9 indv= 5 ang. mom= 1
10 indv= 6 ang. mom= 2
11 indv= 6 ang. mom= 2
12 indv= 6 ang. mom= 2
13 indv= 6 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 7 ang. mom= 2
16 indv= 7 ang. mom= 2
17 indv= 7 ang. mom= 2
18 indv= 7 ang. mom= 2
19 indv= 7 ang. mom= 2
20 indv= 8 ang. mom= 3
21 indv= 8 ang. mom= 3
22 indv= 8 ang. mom= 3
23 indv= 8 ang. mom= 3
24 indv= 8 ang. mom= 3
25 indv= 8 ang. mom= 3
26 indv= 8 ang. mom= 3
dion
-2.0269 -0.5211 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000
-0.5211 -1.9932 1.9858 0.0000 0.0000 0.0000 0.0000 0.0000
0.9333 1.9858 -2.9584 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -1.8737 -0.7378 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7378 -0.9031 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -1.0825 -0.0915 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -0.0915 0.0916 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4614
Specie: 3
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
9 indv= 5 ang. mom= 2
10 indv= 5 ang. mom= 2
11 indv= 5 ang. mom= 2
12 indv= 5 ang. mom= 2
13 indv= 5 ang. mom= 2
14 indv= 6 ang. mom= 2
15 indv= 6 ang. mom= 2
16 indv= 6 ang. mom= 2
17 indv= 6 ang. mom= 2
18 indv= 6 ang. mom= 2
dion
0.2971 1.1796 0.0000 0.0000 0.0000 0.0000
1.1796 -0.8257 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -0.4331 1.5120 0.0000 0.0000
0.0000 0.0000 1.5120 -0.3900 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 27.1732 -30.6331
0.0000 0.0000 0.0000 0.0000 -30.6331 34.4010
Cell parameters from input file are used in electron mass
preconditioning
init_tpiba2= 0.10033479
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic
dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 420
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76 1.76
formf: eself= 3419.73323
formf: vps(g=0)= -0.0025408 rhops(g=0)= -0.0015375
formf: sum_g vps(g)= -1.1196525 sum_g rhops(g)= -1.0782915
formf: vps(g=0)= 0.0021611 rhops(g=0)= -0.0015375
formf: sum_g vps(g)= 2.9990755 sum_g rhops(g)= -1.0782915
formf: vps(g=0)= -0.0020084 rhops(g=0)= -0.0014094
formf: sum_g vps(g)= -1.6433707 sum_g rhops(g)= -0.9884339
Delta V(G=0): 0.297865Ry, 8.105315eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
cg_sub: missed minimum, case 1, iteration 1
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 3
cg_sub: missed minimum, case 2, iteration 4
cg_sub: missed minimum, case 1, iteration 5
cg_sub: missed minimum, case 1, iteration 6
cg_sub: missed minimum, case 1, iteration 7
cg_sub: missed minimum, case 1, iteration 8
cg_sub: missed minimum, case 1, iteration 9
cg_sub: missed minimum, case 1, iteration 10
cg_sub: missed minimum, case 1, iteration 11
cg_sub: missed minimum, case 1, iteration 12
cg_sub: missed minimum, case 1, iteration 13
cg_sub: missed minimum, case 1, iteration 14
cg_sub: missed minimum, case 1, iteration 15
cg_sub: missed minimum, case 1, iteration 16
cg_sub: missed minimum, case 1, iteration 17
cg_sub: missed minimum, case 1, iteration 18
cg_sub: missed minimum, case 1, iteration 19
cg_sub: missed minimum, case 1, iteration 20
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 23
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 1, iteration 25
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 27
cg_sub: missed minimum, case 1, iteration 28
cg_sub: missed minimum, case 1, iteration 29
cg_sub: missed minimum, case 1, iteration 30
cg_sub: missed minimum, case 1, iteration 31
cg_sub: missed minimum, case 1, iteration 32
cg_sub: missed minimum, case 1, iteration 33
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 1, iteration 35
cg_sub: missed minimum, case 1, iteration 36
cg_sub: missed minimum, case 1, iteration 37
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 39
cg_sub: missed minimum, case 1, iteration 40
cg_sub: missed minimum, case 1, iteration 41
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 1, iteration 43
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 46
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 49
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.000003 2.000017
2.000040 2.000543 2.002868 2.010881 2.071801 2.116750 2.134702
1.996757 1.500104 1.191207
0.647231 0.184311 0.104130 0.021207 0.005396 0.002855 0.004901
0.002606 0.001004 0.000621
0.000051 0.000009 0.000001 0.000001 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi ekinc temph tempp etot enthal
econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 8258 -3643.105980 -3643.107338 -3640.596731 50
writing restart file: ./cp_51.save
restart file written in 0.101 sec.
cg_sub: missed minimum, case 1, iteration 1
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 3
cg_sub: missed minimum, case 1, iteration 4
cg_sub: missed minimum, case 1, iteration 5
cg_sub: missed minimum, case 1, iteration 6
cg_sub: missed minimum, case 1, iteration 7
cg_sub: missed minimum, case 1, iteration 8
cg_sub: missed minimum, case 1, iteration 9
cg_sub: missed minimum, case 1, iteration 10
cg_sub: missed minimum, case 1, iteration 11
cg_sub: missed minimum, case 1, iteration 12
cg_sub: missed minimum, case 1, iteration 13
cg_sub: missed minimum, case 1, iteration 14
cg_sub: missed minimum, case 1, iteration 15
cg_sub: missed minimum, case 1, iteration 16
cg_sub: missed minimum, case 1, iteration 17
cg_sub: missed minimum, case 1, iteration 18
cg_sub: missed minimum, case 1, iteration 19
cg_sub: missed minimum, case 1, iteration 20
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 23
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 1, iteration 25
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 27
cg_sub: missed minimum, case 1, iteration 28
cg_sub: missed minimum, case 1, iteration 29
cg_sub: missed minimum, case 1, iteration 30
cg_sub: missed minimum, case 1, iteration 31
cg_sub: missed minimum, case 1, iteration 32
cg_sub: missed minimum, case 1, iteration 33
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 1, iteration 35
cg_sub: missed minimum, case 1, iteration 36
cg_sub: missed minimum, case 1, iteration 37
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 39
cg_sub: missed minimum, case 1, iteration 40
cg_sub: missed minimum, case 1, iteration 41
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 1, iteration 43
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 46
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 49
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000003 2.000012 2.000064
2.000254 2.003530 2.005165
2.015372 2.018470 2.021811 2.087604 2.112368 2.118292 1.921981
1.811789 1.264753 1.026360
0.878017 0.597289 0.092695 0.011814 0.000641 0.000009 0.005258
0.002916 0.001679 0.001360
0.000393 0.000052 0.000038 0.000006 0.000002 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 7547 -3647.141791 -3647.144295 -3644.849821 50
writing restart file: ./cp_51.save
restart file written in 0.062 sec.
cg_sub: missed minimum, case 1, iteration 1
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 3
cg_sub: missed minimum, case 1, iteration 4
cg_sub: missed minimum, case 1, iteration 5
cg_sub: missed minimum, case 1, iteration 6
cg_sub: missed minimum, case 1, iteration 7
cg_sub: missed minimum, case 1, iteration 8
cg_sub: missed minimum, case 1, iteration 9
cg_sub: missed minimum, case 1, iteration 10
cg_sub: missed minimum, case 1, iteration 11
cg_sub: missed minimum, case 1, iteration 12
cg_sub: missed minimum, case 1, iteration 13
cg_sub: missed minimum, case 1, iteration 14
cg_sub: missed minimum, case 1, iteration 15
cg_sub: missed minimum, case 1, iteration 16
cg_sub: missed minimum, case 1, iteration 17
cg_sub: missed minimum, case 1, iteration 18
cg_sub: missed minimum, case 1, iteration 19
cg_sub: missed minimum, case 1, iteration 20
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 23
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 1, iteration 25
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 27
cg_sub: missed minimum, case 1, iteration 28
cg_sub: missed minimum, case 1, iteration 29
cg_sub: missed minimum, case 1, iteration 30
cg_sub: missed minimum, case 1, iteration 31
cg_sub: missed minimum, case 1, iteration 32
cg_sub: missed minimum, case 1, iteration 33
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 1, iteration 35
cg_sub: missed minimum, case 1, iteration 36
cg_sub: missed minimum, case 1, iteration 37
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 39
cg_sub: missed minimum, case 1, iteration 40
cg_sub: missed minimum, case 1, iteration 41
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 1, iteration 43
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 46
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 49
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000001 2.000006 2.000023 2.000058 2.000137 2.000416
2.001973 2.006463 2.032760
2.045035 2.071770 2.108267 2.129699 2.130302 2.105859 1.853841
1.677282 1.551560 0.946747
0.571120 0.420760 0.164337 0.107606 0.057740 0.000025 0.003846
0.004550 0.002879 0.002460
0.001145 0.000755 0.000520 0.000033 0.000023 0.000003 0.000001
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 3 13911 -3649.912341 -3649.912453 -3645.683001 50
writing restart file: ./cp_51.save
restart file written in 0.082 sec.
cg_sub: missed minimum, case 1, iteration 1
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 3
cg_sub: missed minimum, case 1, iteration 4
cg_sub: missed minimum, case 1, iteration 5
cg_sub: missed minimum, case 1, iteration 6
cg_sub: missed minimum, case 1, iteration 7
cg_sub: missed minimum, case 1, iteration 8
cg_sub: missed minimum, case 1, iteration 9
cg_sub: missed minimum, case 1, iteration 10
cg_sub: missed minimum, case 1, iteration 11
cg_sub: missed minimum, case 1, iteration 12
cg_sub: missed minimum, case 1, iteration 13
cg_sub: missed minimum, case 1, iteration 14
cg_sub: missed minimum, case 1, iteration 15
cg_sub: missed minimum, case 1, iteration 16
cg_sub: missed minimum, case 1, iteration 17
cg_sub: missed minimum, case 1, iteration 18
cg_sub: missed minimum, case 1, iteration 19
cg_sub: missed minimum, case 1, iteration 20
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 23
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 1, iteration 25
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 27
cg_sub: missed minimum, case 1, iteration 28
cg_sub: missed minimum, case 1, iteration 29
cg_sub: missed minimum, case 1, iteration 30
cg_sub: missed minimum, case 1, iteration 31
cg_sub: missed minimum, case 1, iteration 32
cg_sub: missed minimum, case 1, iteration 33
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 1, iteration 35
cg_sub: missed minimum, case 1, iteration 36
cg_sub: missed minimum, case 1, iteration 37
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 39
cg_sub: missed minimum, case 1, iteration 40
cg_sub: missed minimum, case 1, iteration 41
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 1, iteration 43
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 46
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 49
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000001 2.000002 2.000016 2.000033 2.000077 2.000330 2.001216
2.002968 2.007248 2.021752
2.038563 2.057905 2.101016 2.124614 2.097948 2.050699 1.981786
1.877594 1.277612 0.874758
0.571073 0.367239 0.262233 0.208907 0.039623 0.007817 0.002436
0.004956 0.005259 0.005143
0.003511 0.002778 0.002208 0.000403 0.000193 0.000060 0.000011
0.000008 0.000003 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 4 12088 -3651.145103 -3651.146323 -3647.470073 50
writing restart file: ./cp_51.save
restart file written in 0.110 sec.
* Physical Quantities at step: 5
cg_sub: missed minimum, case 1, iteration 1
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 3
cg_sub: missed minimum, case 1, iteration 4
cg_sub: missed minimum, case 1, iteration 5
cg_sub: missed minimum, case 1, iteration 6
cg_sub: missed minimum, case 1, iteration 7
cg_sub: missed minimum, case 1, iteration 8
cg_sub: missed minimum, case 1, iteration 9
cg_sub: missed minimum, case 1, iteration 10
cg_sub: missed minimum, case 1, iteration 11
cg_sub: missed minimum, case 1, iteration 12
cg_sub: missed minimum, case 1, iteration 13
cg_sub: missed minimum, case 1, iteration 14
cg_sub: missed minimum, case 1, iteration 15
cg_sub: missed minimum, case 1, iteration 16
cg_sub: missed minimum, case 1, iteration 17
cg_sub: missed minimum, case 1, iteration 18
cg_sub: missed minimum, case 1, iteration 19
cg_sub: missed minimum, case 1, iteration 20
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 23
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 1, iteration 25
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 27
cg_sub: missed minimum, case 1, iteration 28
cg_sub: missed minimum, case 1, iteration 29
cg_sub: missed minimum, case 1, iteration 30
cg_sub: missed minimum, case 1, iteration 31
cg_sub: missed minimum, case 1, iteration 32
cg_sub: missed minimum, case 1, iteration 33
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 1, iteration 35
cg_sub: missed minimum, case 1, iteration 36
cg_sub: missed minimum, case 1, iteration 37
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 39
cg_sub: missed minimum, case 1, iteration 40
cg_sub: missed minimum, case 1, iteration 41
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 1, iteration 43
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 46
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 49
NOTE: eigenvalues are not computed without ortho
Occupations :
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000
2.000000 2.000000 2.000011 2.000018 2.000082 2.000383 2.001470
2.002141 2.005678 2.010339
2.038336 2.048260 2.079592 2.117114 2.130308 2.139364 2.085369
1.524627 1.334807 1.047647
0.715034 0.474807 0.112846 0.077325 0.022051 0.007838 0.003902
0.000448 0.001797 0.005195
0.004772 0.003791 0.001794 0.001341 0.000830 0.000396 0.000188
0.000056 0.000028 0.000009
0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
total energy = -3652.20048796808 Hartree a.u.
kinetic energy = 561.87716 Hartree a.u.
electrostatic energy = -3137.02601 Hartree a.u.
esr = 0.03242 Hartree a.u.
eself = 3419.73323 Hartree a.u.
pseudopotential energy = -420.68987 Hartree a.u.
n-l pseudopotential energy = 426.37455 Hartree a.u.
exchange-correlation energy = -1082.73631 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Allocated memory (kb) = 291552
CELL_PARAMETERS
19.83600000 0.00000000 0.00000000
0.00000000 19.83600000 0.00000000
0.00000000 0.00000000 19.83600000
System Density [g/cm^3] : 8.5228916042
System Volume [A.U.^3] : 7804.8093490560
Center of mass square displacement (a.u.): 0.000042
ATOMIC_POSITIONS
Cu -0.49713673218722E+00 -0.24262311974500E+01
-0.91346728402871E-01
Cu 0.28962340275126E+01 -0.50103202417811E+01
0.78808944704800E+01
Zr 0.36564925615549E+01 -0.28754433854556E+01
0.11240972074265E+02
Cu -0.11620296272205E+01 -0.48060808788604E+00
0.11575531428355E+02
Cu -0.93623248065646E+00 0.72201594727835E+00
-0.37885209100113E+01
Hf 0.66113740686175E+00 0.59692539231873E+01
0.25529751648541E+01
Zr -0.34288283818894E+01 0.83820321780723E+01
0.15056141179154E+02
Zr 0.25783778509605E+01 0.70366128135799E+01
0.11285469100944E+02
Cu -0.53289816186542E+00 0.11494346270708E+02
0.30119452645463E+00
Cu -0.32730894320205E+00 0.90690071701068E+01
0.61069177265746E+01
Cu 0.73091747566353E+00 0.11099563215095E+02
0.14503766422949E+02
Zr 0.55722412008932E+01 0.90657935392435E+01
0.14625395758713E+02
Zr 0.35793595198080E+01 0.14976356810232E+02
0.30937779577671E+01
Hf -0.14477386894976E+01 0.15000184493774E+02
0.39214651200349E+01
Zr -0.15665020309887E+01 0.13252548318366E+02
0.79520517860802E+01
Cu 0.47280447706211E-01 0.15574486558946E+02
0.15214945118730E+02
Hf 0.57307228911825E+01 0.20417527043641E+01
0.44012099676998E+01
Zr 0.53127962595723E+00 -0.79055109007291E-01
0.61214012533037E+01
Cu 0.70503887331741E+01 0.72591514531701E+00
0.11701926760790E+02
Zr 0.52591348320106E+01 -0.75744906729925E+00
0.16869949659433E+02
Cu 0.20565864567590E+01 0.16966005245649E+01
0.27949506993421E+00
Cu 0.20090158734021E+01 0.57516466799513E+01
0.73975552934089E+01
Zr 0.33639748665435E+00 0.42447050330018E+01
0.14292211105356E+02
Cu 0.65960195667952E+01 0.31351534467224E+01
0.15112853148691E+02
Zr 0.48665773144820E+01 0.61142039188694E+01
-0.17434568569109E+01
Zr 0.93305706151836E+01 0.16109396444642E+02
0.82283613972645E+01
Hf 0.52475453835533E+01 0.10594827780384E+02
0.75978329644088E+01
Cu 0.72225934870974E+01 0.12503966196027E+02
0.12062636385356E+02
Zr 0.57579068769573E+01 0.13406807632821E+02
-0.27273305162700E+01
Hf 0.52927853012983E+01 0.18138331527278E+02
0.66816886904255E+01
Cu 0.22455455734321E+01 0.12578738657733E+02
0.10908071893336E+02
Zr 0.76547764497737E+01 0.17945327541241E+02
0.21002331042540E+02
Zr 0.10861789278552E+02 0.13169235501636E+01
-0.19451062160454E+01
Cu 0.40932999032745E+01 0.23383400055263E+01
0.87843415931279E+01
Zr 0.10021779505724E+02 -0.79011548661423E-01
0.52460926586291E+01
Hf 0.10851824299156E+02 -0.21708187086438E+01
0.15957842068673E+02
Zr 0.15952417129088E+02 0.75488883832497E+01
0.23341456005943E+01
Zr 0.97064998452555E+01 0.57536518031831E+01
0.63417263669172E+01
Cu 0.75792735873982E+01 0.53315313107868E+01
0.11073980746792E+02
Cu 0.10845222448922E+02 0.31757014438971E+01
0.14368838554780E+02
Zr 0.52038904265816E+01 0.82859457875490E+01
0.40637368832106E+01
Hf 0.74380753208134E+01 0.54006975586464E+01
0.18228340864276E+01
Zr 0.10068394827416E+02 0.10230889621641E+02
0.93552380412251E+01
Cu 0.11162643205376E+02 0.90255091983544E+01
0.15452071334192E+02
Cu 0.82251956409285E+01 0.12952550546703E+02
0.23353459190082E+01
Zr 0.11451913590787E+02 0.26640360500386E+02
0.73498794893272E+00
Cu 0.72855196522603E+01 0.16403163888537E+02
0.13807628308293E+02
Cu 0.98095226839946E+01 0.13647383245561E+02
0.18039436788463E+02
Cu 0.14677177650566E+02 -0.74241132475178E+00
-0.33538853523768E+01
Cu 0.16098498709554E+02 -0.90852115034025E-01
0.26312464173665E+01
Hf 0.15650906479126E+02 -0.13936651580536E+01
0.77097837059600E+01
Zr 0.13635332363256E+02 0.24831179773696E+01
0.89171159276865E+01
Cu 0.19314892578369E+02 0.65662731899338E+01
-0.16582528956653E+01
Zr 0.14139735609337E+02 0.31839229176573E+01
-0.34275259201176E+00
Cu 0.12186040530034E+02 0.60954707973126E+01
0.11669176830747E+02
Hf 0.15569552797857E+02 0.35752779287039E+01
0.14609266791907E+02
Cu 0.13292040809130E+02 0.10926888781090E+02
0.16026277415351E-01
Cu 0.15654851873923E+02 0.36279909257931E+01
0.49888297582968E+01
Zr 0.15924866072890E+02 0.71148561142265E+01
0.85911346325033E+01
Zr 0.15477640794074E+02 0.13734308959530E+02
0.15601523419660E+02
Zr 0.13458761649859E+02 0.15774079162892E+02
0.86107459737745E+00
Hf 0.13968510132815E+02 0.13260453734318E+02
0.50727158412942E+01
Cu 0.14129854429799E+02 0.12653492138202E+02
0.94086146974824E+01
Zr 0.12391966559429E+02 0.15931593988662E+02
0.12124702663402E+02
ATOMIC_VELOCITIES
Cu 0.24354993723949E-03 -0.59920297974123E-03
-0.21348494491316E-03
Cu -0.40865459230210E-04 0.48095995726048E-05
-0.32165530085468E-03
Zr -0.16635161820327E-03 -0.81510671374141E-03
-0.19787022933705E-03
Cu 0.13846385957934E-03 -0.52344309548180E-03
-0.13542251382230E-03
Cu -0.14986968950923E-03 0.53254485940471E-03
-0.68932094029186E-03
Hf 0.39266567327565E-03 -0.45562342765162E-03
0.22868276713453E-04
Zr 0.41739968266067E-03 0.93349587668518E-04
-0.39263525326397E-03
Zr -0.81850895788964E-04 -0.53867944025566E-04
-0.10924302535185E-02
Cu 0.56152997069805E-03 0.64282146200765E-04
-0.59854022681315E-03
Cu 0.20497237205031E-03 0.44492290873806E-03
0.17101713968948E-03
Cu -0.74687342206720E-03 -0.25903904488227E-03
0.88874667367927E-03
Zr 0.10537593769237E-04 0.44965185346806E-03
0.17918517146000E-03
Zr 0.62725987117542E-03 -0.24684194517723E-03
-0.30780133943556E-03
Hf -0.48521789867542E-03 0.69721366456353E-04
-0.43274418279411E-05
Zr -0.45464832687806E-03 0.47305948575844E-03
0.14135337399059E-02
Cu 0.10594177751828E-03 -0.49022950533414E-03
-0.63121245566135E-04
Hf -0.12367925793363E-03 0.55052871036646E-03
-0.34651671484235E-03
Zr 0.13726895129284E-02 0.71227419505985E-03
-0.28915017717280E-03
Cu 0.51043266421906E-03 0.26443483626831E-04
-0.47661748566089E-03
Zr 0.54181011455277E-03 0.70026450515744E-03
-0.63463793217490E-03
Cu -0.95633481239420E-05 0.26799164604159E-03
0.41706103478194E-03
Cu -0.33129703429937E-03 -0.20030932086611E-03
-0.36524303417306E-03
Zr -0.37509277679964E-04 -0.40453615000135E-03
-0.12215820160199E-03
Cu -0.15180388725120E-03 0.71013982501627E-03
-0.30492088067183E-03
Zr -0.18645508076653E-03 0.56709638746254E-03
0.96326380895506E-03
Zr -0.98342633732981E-04 -0.27221566409661E-03
-0.15093154098293E-03
Hf -0.23226545811371E-04 -0.11965451276691E-03
-0.19679541601518E-03
Cu -0.17172504965262E-03 -0.12154692052106E-03
-0.18279327864737E-03
Zr 0.13945372794048E-03 0.39848953398481E-03
0.23933639561433E-03
Hf -0.18477009100357E-03 0.33108629153208E-03
0.15366501909439E-03
Cu -0.37220371437804E-03 0.31582553155482E-04
0.29840877066303E-03
Zr 0.49117345957873E-03 0.50054380153464E-03
-0.34585489861360E-03
Zr 0.51390784394437E-04 0.24623198606978E-03
-0.93028295554658E-03
Cu -0.39392449985767E-03 0.42986170490961E-03
0.51464236756771E-03
Zr 0.13194802672745E-03 -0.17511681203631E-03
-0.49056285628165E-03
Hf 0.18164479636206E-03 0.31220604337837E-03
0.10305959222269E-03
Zr -0.52305300189897E-03 -0.96005355960260E-03
-0.21359864542104E-03
Zr 0.10455622673828E-03 0.52172983853394E-04
-0.18865196516821E-03
Cu -0.17390478267215E-03 0.40145616698372E-03
-0.12881609261414E-03
Cu -0.17620970792753E-04 0.78074019062988E-05
-0.34535397123148E-03
Zr -0.64178097448209E-03 0.33171382317875E-03
-0.42096691001094E-03
Hf 0.12150268363310E-03 -0.67260954021983E-03
-0.17738449571651E-03
Zr -0.25556931103018E-03 0.12922568345781E-03
-0.36758695691555E-03
Cu -0.26606674735866E-03 0.24280998336850E-03
-0.96341028582151E-04
Cu -0.26400861471581E-03 -0.78788791814285E-03
0.10003791270289E-02
Zr -0.63407427184164E-03 0.12328366219506E-02
0.35028936023731E-03
Cu 0.35109412821258E-03 -0.42320054517965E-03
0.36896803390841E-03
Cu 0.55919297705911E-03 -0.50796638842121E-03
-0.46083852442800E-04
Cu -0.41942619603303E-03 -0.47819590697562E-03
0.66402701570590E-03
Cu -0.19212407902094E-03 -0.31285203792844E-03
0.40060911141501E-04
Hf -0.31388096911119E-03 -0.60680227304935E-03
-0.56168061620447E-03
Zr -0.13250663460493E-03 0.15406163307397E-03
0.25881302929484E-03
Cu 0.96796166024577E-04 0.29884050290089E-03
0.16389148850770E-03
Zr -0.20545778562209E-03 0.21136043824974E-03
-0.91025121943788E-03
Cu 0.52648759852466E-03 0.39670030103405E-03
0.43265629504889E-03
Hf 0.40537534910611E-03 0.13236363255313E-03
0.60890684308685E-04
Cu -0.43386900833256E-03 0.20104105010449E-03
-0.24874474957574E-03
Cu -0.41829570743106E-04 0.25182695563217E-03
-0.22678183697455E-03
Zr -0.82197984410938E-03 -0.43441435734494E-03
0.12068188796885E-02
Zr 0.47732186479480E-03 -0.95024575778450E-03
0.34701671135519E-03
Zr 0.11151977049316E-03 0.33305874228346E-03
0.10064709241258E-02
Hf -0.46568883905222E-03 -0.44761007761426E-03
0.82995059310006E-03
Cu 0.39021190147079E-03 -0.37032924902225E-03
0.68648056004394E-03
Zr 0.28979187794245E-03 0.75314080523212E-03
-0.17685667707267E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.57E+04 2.3923E-01
2 1.36E+04 7.7835E-02
3 5.63E+03 1.0219E-01
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 5 10989 -3652.200488 -3652.201156 -3648.858142 50
writing restart file: ./cp_51.save
restart file written in 0.109 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 564.98873 564.98873 (AU)
epot : -4640.70775 -4640.70775 (AU)
total energy : -3648.70114 -3648.70114 (AU)
temperature : 10559.03922 10559.03922 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -3645.49155 -3645.49155 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 7804.80935 7804.80935 (AU)
Called by MAIN_LOOP:
initialize : 22.58s CPU 22.85s WALL ( 1 calls)
main_loop : 17716.24s CPU 17740.83s WALL ( 5 calls)
cpr_total : 17716.62s CPU 17741.32s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 17716.62s CPU 17741.32s WALL ( 5 calls)
move_electro : 17716.06s CPU 17740.58s WALL ( 5 calls)
Called by move_electrons:
rhoofr : 801.06s CPU 802.76s WALL ( 1416 calls)
vofrho : 182.34s CPU 182.74s WALL ( 1416 calls)
dforce : 2459.87s CPU 2463.48s WALL ( 135870 calls)
calphi : 24.75s CPU 24.77s WALL ( 250 calls)
newd : 1603.52s CPU 1607.78s WALL ( 647 calls)
nlfl : 0.26s CPU 0.26s WALL ( 5 calls)
gram : 4065.33s CPU 4069.54s WALL ( 741 calls)
Small boxes:
rhov : 148.27s CPU 148.37s WALL ( 1416 calls)
fftb : 548.81s CPU 551.67s WALL ( 2622907 calls)
set_cc : 8.54s CPU 8.66s WALL ( 1417 calls)
forcecc : 22.47s CPU 22.56s WALL ( 1416 calls)
Low-level routines:
prefor : 2.53s CPU 2.51s WALL ( 261 calls)
nlfq : 5.13s CPU 5.13s WALL ( 5 calls)
nlsm1 : 736.73s CPU 737.55s WALL ( 2465 calls)
nlsm2 : 8.64s CPU 8.65s WALL ( 10 calls)
fft : 112.38s CPU 112.91s WALL ( 14160 calls)
ffts : 3.79s CPU 3.84s WALL ( 2832 calls)
fft_scatter : 1082.01s CPU 1084.36s WALL ( 586092 calls)
betagx : 7.66s CPU 7.67s WALL ( 1 calls)
qradx : 5.34s CPU 5.41s WALL ( 1 calls)
gram : 4065.33s CPU 4069.54s WALL ( 741 calls)
nlinit : 15.15s CPU 15.27s WALL ( 1 calls)
init_dim : 0.04s CPU 0.12s WALL ( 1 calls)
newnlinit : 1.39s CPU 1.43s WALL ( 1 calls)
from_scratch : 7.35s CPU 7.37s WALL ( 1 calls)
strucf : 0.01s CPU 0.02s WALL ( 6 calls)
calbec : 736.74s CPU 737.56s WALL ( 2465 calls)
runcg_uspp : 17716.06s CPU 17740.58s WALL ( 5 calls)
inner_loop : 5619.29s CPU 5628.73s WALL ( 250 calls)
rotate : 3566.69s CPU 3570.31s WALL ( 1416 calls)
calcmt : 22.36s CPU 22.50s WALL ( 495 calls)
pc2 : 141.39s CPU 142.22s WALL ( 735 calls)
pcdaga2 : 540.28s CPU 540.89s WALL ( 245 calls)
set_x_minus1 : 108.35s CPU 108.45s WALL ( 10 calls)
xminus1 : 865.21s CPU 866.51s WALL ( 490 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 5 calls)
ALLTOALL : 7.59s CPU 7.59s WALL ( 569100 calls)
CP : 4h55m CPU 4h56m WALL
This run was terminated on: 14:59:20 15Jun2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
doc. Ing. Jiri Houska, Ph.D.
Department of Physics
Faculty of Applied Sciences
University of West Bohemia
Univerzitni 22
30614 Plzen
Czech Republic
phone +420 377632218
More information about the users
mailing list