[Pw_forum] (no subject)
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Tue Feb 14 22:33:06 CET 2006
Hello,
I have a strange situation. For a system of 32 Cd and 32 Te atoms y have
calculated the ground energy with pw.x and cp.x
For pw
! total energy = -4194.76510666 ryd
i. e., -2097.382 Ha
For cp
total energy = -2097.04257
The difference is 0.005 Ha/atom, then it seems that I have convergence.
ekinc in cp is also small.
ekinc ekin epot etot tempp
0.02666 183.66406 -1213.20570 -960.95069 0.0
b.t.w, what is ekin? Is it the run average of ekinc?
The problem that does not let my sleep is that for CP I read
System Density [g/cm^3] : 5.8563
.................
Total stress (GPa)
-102.55028826 0.41139812 0.07268107
0.41139812 -103.87561021 -0.18220224
0.07268108 -0.18220224 -102.86279720
but for pw
total stress (ryd/bohr**3) (kbar) P= 21.33
0.00019794 0.00002107 -0.00003053 29.12 3.10 -4.49
0.00002107 0.00011087 -0.00003514 3.10 16.31 -5.17
-0.00003053 -0.00003514 0.00012620 -4.49 -5.17 18.57
Then, who can I believe?
These are the input files
&CONTROL
calculation = 'cp' ,
restart_mode = 'restart' ,
outdir = '/home/eduardo/Compilaciones/Espresso/MD-CP/' ,
pseudo_dir = '/home/eduardo/Compilaciones/Espresso/MD-CP/',
prefix = 'cdte64' ,
dt = 4.0,
nstep = 100,iprint=20,isave=20,
tstress=.true.,tprnfor=.true.,
ndr=91, ndw=91,
etot_conv_thr = 1.d-9,ekin_conv_thr = 1.d-5,
/
&SYSTEM
ibrav = 14,
celldm(1) = 24.4946,
celldm(2) = 1.0,celldm(3) = 1.0,celldm(4) = 0.0,celldm(5) = 0.0,celldm(6) = 0.0,
nat = 64,
ntyp = 2,
nbnd=288,nelec=576,nspin=1,
ecutwfc = 30.0 ,
ecutrho = 240 ,
occupations = 'fixed' ,
xc_type = 'PBE',
smearing = 'fd' ,
nosym = .true.,
nr1b=25 , nr2b=25 , nr3b=25 ,
qcutz=150., q2sigma=2.0, ecfixed=24.0,
/
&ELECTRONS
electron_dynamics='damp',electron_damping=0.2,
emass=500.d0, emass_cutoff=3.d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_velocities = 'zero',
electron_temperature = 'not_controlled'
/
&IONS
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
ion_temperature = 'rescaling' ,
tempw = 2000 ,
tolp = 1.D-2 ,
/
&CELL
cell_dynamics = 'none',
cell_velocities = 'zero',
press = 0.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
Cd 112.41000 Cd.pbe-van.UPF
Te 127.60000 Te.pbe-rkkjus-d.UPF
ATOMIC_POSITIONS crystal
Cd 0.799931907 0.974912544 0.697391927
Cd 0.339731787 0.485213972 0.488653125
Cd 0.326213429 0.979344037 0.953936392
Cd 0.978723474 0.518658890 0.592764013
Cd 0.512960735 0.225083702 0.205121248
Cd 0.504718742 0.949695475 0.300711498
Cd 0.528281712 0.460727001 0.945214043
Cd 0.371675507 0.676544170 0.282806590
Cd 0.329150304 0.022517629 0.742724558
Cd 0.620086766 0.980168732 0.070357853
Cd 0.410888793 0.640098908 0.077411417
Cd 0.900000914 0.195415374 0.164073912
Cd 0.142737788 0.802988157 0.295814360
Cd 0.700835563 0.780238184 0.012946118
Cd 0.965746574 0.273927387 0.749811767
Cd 0.433591384 0.430872378 0.248205777
Cd 0.353512363 0.392686878 0.009102935
Cd 0.030806872 0.821852186 0.854504546
Cd 0.256438307 0.792563151 0.076754873
Cd 0.311716809 0.962012129 0.192918432
Cd 0.801452499 0.280229074 0.894348353
Cd 0.469099445 0.657689919 0.606255798
Cd 0.923310403 0.735926292 0.050534466
Cd 0.864922505 0.298235092 0.503667180
Cd 0.473110345 0.840355934 0.099473451
Cd 0.023003560 0.604166994 0.886398219
Cd 0.033306065 0.802019466 0.478744543
Cd 0.633762672 0.752830911 0.701276949
Cd 0.160456487 0.085695753 0.429505853
Cd 0.970333828 0.446302302 0.265849690
Cd 0.166559738 0.451689978 0.706150745
Cd 0.481729865 0.869961855 0.816958764
Te 0.545419637 0.461788417 0.540644179
Te 0.824494447 0.846560441 0.338108257
Te 0.581822000 0.607706225 0.302282816
Te 0.127474436 0.951149047 0.013009348
Te 0.134564155 0.707972617 0.674908901
Te 0.363501489 0.508832198 0.759528997
Te 0.716705448 0.528102204 0.879270488
Te 0.740153467 0.264048511 0.304963913
Te 0.123130594 0.271798189 0.239442782
Te 0.928535961 0.106132238 0.580554296
Te 0.097787132 0.363801484 0.437662623
Te 0.858266187 0.046642655 0.003033062
Te 0.936424501 0.631195138 0.376781667
Te 0.324476914 0.193844771 0.015340039
Te 0.182531951 0.581862885 0.365474428
Te 0.577495739 0.221237266 0.011022996
Te 0.332403368 0.254487710 0.559232473
Te 0.780209598 0.488873559 0.586767375
Te 0.046525880 0.911410064 0.667752369
Te 0.676579297 0.257794687 0.685827840
Te 0.212187663 0.540764460 0.088827859
Te 0.536330325 0.856113031 0.475234109
Te 0.358640689 0.120924635 0.341589581
Te 0.913344616 0.508030873 0.043675568
Te 0.290133474 0.813533577 0.595525549
Te 0.689952869 0.566294694 0.080938740
Te 0.743331484 0.671509972 0.494435792
Te 0.794130924 0.804183946 0.824547896
Te 0.600429222 0.011752483 0.634246079
Te 0.741465064 0.055758011 0.390921089
Te 0.183887405 0.151777249 0.662226385
Te 0.106564251 0.367940618 0.888589564
and for cp
&CONTROL
calculation = 'md' ,
restart_mode = 'from_scratch' ,
outdir = '.' ,
pseudo_dir = '.' ,
prefix = 'cdte64-ea' ,
tstress = .true. ,
tprnfor = .true. ,
dt = 10
/
&SYSTEM
ibrav = 1,
celldm(1) = 24.4946,
nat = 64,
ntyp = 2,
ecutwfc = 30.0 ,
ecutrho = 240 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'fermi-dirac' ,
/
&ELECTRONS
electron_maxstep = 60,
conv_thr = 1.0D-7 ,
startingpot = 'atomic' ,
startingwfc = 'random' ,
mixing_mode = 'plain' ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'verlet' ,
upscale = 10.D0 ,
ion_temperature = 'rescaling' ,
tempw = 2000 ,
tolp = 1.D-2 ,
/
ATOMIC_SPECIES
Cd 112.41000 Cd.pbe-van.UPF
Te 127.60000 Te.pbe-rkkjus-d.UPF
ATOMIC_POSITIONS crystal
Cd 0.799931907 0.974912544 0.697391927
Cd 0.339731787 0.485213972 0.488653125
Cd 0.326213429 0.979344037 0.953936392
Cd 0.978723474 0.518658890 0.592764013
Cd 0.512960735 0.225083702 0.205121248
Cd 0.504718742 0.949695475 0.300711498
Cd 0.528281712 0.460727001 0.945214043
Cd 0.371675507 0.676544170 0.282806590
Cd 0.329150304 0.022517629 0.742724558
Cd 0.620086766 0.980168732 0.070357853
Cd 0.410888793 0.640098908 0.077411417
Cd 0.900000914 0.195415374 0.164073912
Cd 0.142737788 0.802988157 0.295814360
Cd 0.700835563 0.780238184 0.012946118
Cd 0.965746574 0.273927387 0.749811767
Cd 0.433591384 0.430872378 0.248205777
Cd 0.353512363 0.392686878 0.009102935
Cd 0.030806872 0.821852186 0.854504546
Cd 0.256438307 0.792563151 0.076754873
Cd 0.311716809 0.962012129 0.192918432
Cd 0.801452499 0.280229074 0.894348353
Cd 0.469099445 0.657689919 0.606255798
Cd 0.923310403 0.735926292 0.050534466
Cd 0.864922505 0.298235092 0.503667180
Cd 0.473110345 0.840355934 0.099473451
Cd 0.023003560 0.604166994 0.886398219
Cd 0.033306065 0.802019466 0.478744543
Cd 0.633762672 0.752830911 0.701276949
Cd 0.160456487 0.085695753 0.429505853
Cd 0.970333828 0.446302302 0.265849690
Cd 0.166559738 0.451689978 0.706150745
Cd 0.481729865 0.869961855 0.816958764
Te 0.545419637 0.461788417 0.540644179
Te 0.824494447 0.846560441 0.338108257
Te 0.581822000 0.607706225 0.302282816
Te 0.127474436 0.951149047 0.013009348
Te 0.134564155 0.707972617 0.674908901
Te 0.363501489 0.508832198 0.759528997
Te 0.716705448 0.528102204 0.879270488
Te 0.740153467 0.264048511 0.304963913
Te 0.123130594 0.271798189 0.239442782
Te 0.928535961 0.106132238 0.580554296
Te 0.097787132 0.363801484 0.437662623
Te 0.858266187 0.046642655 0.003033062
Te 0.936424501 0.631195138 0.376781667
Te 0.324476914 0.193844771 0.015340039
Te 0.182531951 0.581862885 0.365474428
Te 0.577495739 0.221237266 0.011022996
Te 0.332403368 0.254487710 0.559232473
Te 0.780209598 0.488873559 0.586767375
Te 0.046525880 0.911410064 0.667752369
Te 0.676579297 0.257794687 0.685827840
Te 0.212187663 0.540764460 0.088827859
Te 0.536330325 0.856113031 0.475234109
Te 0.358640689 0.120924635 0.341589581
Te 0.913344616 0.508030873 0.043675568
Te 0.290133474 0.813533577 0.595525549
Te 0.689952869 0.566294694 0.080938740
Te 0.743331484 0.671509972 0.494435792
Te 0.794130924 0.804183946 0.824547896
Te 0.600429222 0.011752483 0.634246079
Te 0.741465064 0.055758011 0.390921089
Te 0.183887405 0.151777249 0.662226385
Te 0.106564251 0.367940618 0.888589564
K_POINTS gamma
The pseudo potential Te.pbe-rkkjus-d.UPF was generated by me using the
utility of Espresso. Maybe thisis the problem. With it I
could reproduce bands, lattice constant and DOS for CdTe and TeO2 using
pw.x . The Cd pseudo was taken form the web table. I also tested it and
generated one myself, but the one of the table performs better (surprise
:-) ).
Hoping to sleep soon
Regards
And happy St Valentin !!
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+978 74 11
http://fisica.ciencias.uchile.cl/~emenendez/
More information about the Pw_forum
mailing list