I also want to do some calculations including spin-orbital effects.I used the<span style="font-family: monospace;"> </span>fully relativistic PPs which are generated by program LD1.But there are something wrong with it.My input and output files are followed:<br> -------------------------input file-----------------------------------<br> &control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='2H-NbSe2'<br> pseudo_dir = '/home/cpmd/yanming/xy/pwscf/pseudo//',<br> outdir='/home/cpmd/yanming/xy/pwscf/tmp/tmp_5/'<br> tstress=.t.,<br> tprnfor=.t.<br> /<br> &system <br> ibrav = 4, celldm(1) = 6.50066,celldm(3) = 3.62849 nat= 6, ntyp= 2,<br> ecutwfc= 60, occupations='smearing',
smearing='mp', degauss=0.05,<br> noncolin=.true.,lspinorb=.true.,starting_magnetization=0.0,<br> /<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br> ATOMIC_SPECIES<br> Nb 92.90638 Nb.UPF<br> Se 78.96000 Se.UPF<br> ATOMIC_POSITIONS {crystal}<br> Nb 0.0000000 0.0000000 0.2500000<br> Nb 0.0000000 0.0000000 0.7500000<br> Se 0.3333333 0.6666667 0.1163000<br> Se 0.6666667 0.3333333 0.6163000<br> Se 0.6666667 0.3333333 0.8837000<br> Se 0.3333333 0.6666667 0.3837000<br> K_POINTS { automatic }<br> 4 4 1 0 0 0 <br> <br> -----------------------------output file---------------------------<br> Program PWSCF v.3.0 starts ...<br> Today is 26Dec2005 at 14: 2:50 <br> <br>
Ultrasoft (Vanderbilt) Pseudopotentials<br> <br> Current dimensions of program pwscf are:<br> <br> ntypx = 10 npk = 40000 lmax = 3<br> nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8<br> <br> non-colinear magnetization allowed<br> <br> Generating pointlists ...<br> new r_m : 0.3110708210382721 <br> <br> <br> bravais-lattice index = 4<br> lattice parameter (a_0) = 6.5007 a.u.<br> unit-cell volume = 863.2348 (a.u.)^3<br>
number of atoms/cell = 6<br> number of atomic types = 2<br> kinetic-energy cutoff = 60.0000 Ry<br> charge density cutoff = 240.0000 Ry<br> convergence threshold = 1.0E-08<br> beta = 0.7000<br> number of iterations used = 8
plain mixing<br> Exchange-correlation = SLA PW NOGX NOGC (1400)<br> Noncollinear calculation with spin-orbit<br> .<br> .<br> .<br> .<br> . the Fermi energy is 7.4586 ev<br> <br> ! total energy = -97.34336003 ryd<br> estimated scf accuracy < 7.4E-09 ryd<br> <br> band energy sum = 5.93867982 ryd<br> one-electron contribution = 18.12432792 ryd<br> hartree contribution = 8.68735812 ryd<br> xc
contribution = -22.64271643 ryd<br> ewald contribution = -101.50165600 ryd<br> correction for metals = -0.01067366 ryd<br> <br> convergence has been achieved<br> <br> Forces acting on atoms (Ry/au):<br> <br> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 3 type 2 force = 0.00000000 0.00000000 0.05065528<br>
atom 4 type 2 force = 0.00000000 0.00000000 0.05065528<br> atom 5 type 2 force = 0.00000000 0.00000000 -0.05065528<br> atom 6 type 2 force = 0.00000000 0.00000000 -0.05065528<br> <br> Total force = 0.101311 Total SCF correction = 0.000124<br> from stress : info # -1<br> non-colinear case not implemented<br> <br> Writing output data file 2H-NbSe2.save<br> <br>
PWSCF : 13m52.13s CPU time<br> <br> Best wishes<br> <br> Li yan<br> <br> <p>__________________________________________________<br>¸Ï¿ì×¢²áÑÅ»¢³¬´óÈÝÁ¿Ãâ·ÑÓÊÏä?<br>http://cn.mail.yahoo.com