Hello,<BR>The details of band and DOS calculations are attached below. Thanks....<BR> <BR>DOS calculation:<BR> <BR> <BR>&control<BR> calculation = 'scf'<BR> restart_mode='from_scratch',<BR> prefix='co2crbi',<BR> tstress = .true.<BR> tprnfor = .true.<BR> pseudo_dir = '$ESPRESSO_HOME/pseudo/',<BR> outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'<BR> /<BR>&system<BR> ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,<BR> starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,<BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.02<BR>/<BR> &electrons<BR> diagonalization='david'<BR> mixing_mode = 'plain'<BR> mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> Co 58.933 Co.pbe-nd-rrkjus.UPF<BR> Cr 51.9961 Cr.pbe-sp-van.UPF <BR> Bi 208.98038 Bi.pbe-d-mt.UPF <BR>ATOMIC_POSITIONS<BR> Co 0.00 0.00 0.00<BR> Co 0.50 0.50 0.50<BR> Cr 0.25 0.25 0.25<BR> Bi 0.75 0.75 0.75<BR>K_POINTS {automatic}<BR>12 12 12 0 0 0<BR>EOF<BR>/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.scf.in > /home_palamut2/ggokoglu/c<BR>o2crbi/dos/co2crbi.scf.out<BR><BR># DOS calculation for co2crbi<BR>cat > co2crbi.dos.in << EOF<BR>&control<BR> calculation = 'nscf'<BR> restart_mode='from_scratch',<BR> prefix='co2crbi',<BR> tstress = .true.<BR> tprnfor = .true.<BR> pseudo_dir = '$ESPRESSO_HOME/pseudo/',<BR> outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp'<BR> /<BR>&system<BR> ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,<BR> starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,<BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.02<BR>/<BR> &electrons<BR> diagonalization='david'<BR> mixing_mode = 'plain'<BR>mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> Co 58.933 Co.pbe-nd-rrkjus.UPF<BR> Cr 51.9961 Cr.pbe-sp-van.UPF<BR> Bi 208.98038 Bi.pbe-d-mt.UPF<BR>ATOMIC_POSITIONS<BR> Co 0.00 0.00 0.00<BR> Co 0.50 0.50 0.50<BR> Cr 0.25 0.25 0.25<BR> Bi 0.75 0.75 0.75<BR>K_POINTS {automatic}<BR>12 12 12 0 0 0<BR>EOF<BR>cat > co2crbi.dos2.in << EOF<BR> &inputpp<BR> outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp' <BR> prefix='co2crbi'<BR> fildos='co2cr.dos',<BR> DeltaE=0.1<BR> /<BR>EOF<BR>/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.dos.in > /home_palamut2/ggokoglu/c<BR>o2crbi/dos/co2crbi.dos.out<BR> <BR>/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/dos.x -procs 2 < co2crbi.dos2.in > /home_palamut2/ggokoglu<BR>/cocrbi/dos/co2crbi.dos2.out<BR><BR>cat > co2crbi.pdos.in << EOF<BR> &inputpp<BR> outdir='/home_palamut2/ggokoglu/co2crbi/dos/tmp' <BR> prefix='co2crbi'<BR> DeltaE=0.1<BR> ngauss=1, degauss=0.02<BR> /<BR>EOF<BR>/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/projwfc.x -procs 2 < co2crbi.pdos.in > /home_palamut2/ggo<BR>koglu/co2crbi/dos/co2crbi.pdos.out<BR>###################################################################<BR>####################################################################<BR> <BR>BAND Calculation:<BR> <BR># self-consistent calculation<BR>cat > co2crbi.scf.in << EOF<BR>&control<BR> calculation = 'scf'<BR> restart_mode='from_scratch',<BR> prefix='co2crbi',<BR> tstress = .true.<BR> tprnfor = .true.<BR> pseudo_dir = '$ESPRESSO_HOME/pseudo/',<BR> outdir='/home_palamut2/ggokoglu/co2crbi/band/tmp'<BR> /<BR>&system<BR> ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,<BR> starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,<BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.02<BR>/<BR> &electrons<BR> diagonalization='david'<BR> mixing_mode = 'plain'<BR> mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> Co 58.933 Co.pbe-nd-rrkjus.UPF<BR> Cr 51.9961 Cr.pbe-sp-van.UPF <BR> Bi 208.98038 Bi.pbe-d-mt.UPF <BR>ATOMIC_POSITIONS<BR> Co 0.00 0.00 0.00<BR> Co 0.50 0.50 0.50<BR> Cr 0.25 0.25 0.25<BR> Bi 0.75 0.75 0.75<BR>K_POINTS {automatic}<BR>12 12 12 0 0 0<BR>EOF<BR>/usr/bin/time mpirun -np $CPU_NEEDED -machinefile $HOST_NODEFILE $ESPRESSO_HOME/bin/pw.x -procs 2 < co2crbi.scf.in > /home_palamut2/ggokoglu/c<BR>o2crbi/band/co2crbi.scf.out<BR><BR># band structure calculation along delta, sigma and lambda lines<BR> cat > co2crbi.band.in << EOF<BR> &control<BR> calculation='bands'<BR> prefix='co2crbi',<BR> pseudo_dir = '$ESPRESSO_HOME/pseudo/',<BR> outdir='/home_palamut2/ggokoglu/co2crbi/band/tmp' <BR>/<BR>&system<BR> ibrav= 2, celldm(1) =11.731316, nat=4,ntyp=3, nspin=2,starting_magnetization(1)=0.7,<BR> starting_magnetization(2)=0.7, ecutwfc =85, ecutrho = 300.0,nbnd=28,<BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.02<BR>/<BR> &electrons<BR> diagonalization='david'<BR> /<BR>ATOMIC_SPECIES<BR>Co 58.933 Co.pbe-nd-rrkjus.UPF<BR> Cr 51.9961 Cr.pbe-sp-van.UPF<BR> Bi 208.98038 Bi.pbe-d-mt.UPF<BR>ATOMIC_POSITIONS<BR> Co 0.00 0.00 0.00<BR> Co 0.50 0.50 0.50<BR> Cr 0.25 0.25 0.25<BR> Bi 0.75 0.75 0.75<BR>K_POINTS <BR>101<BR> 1.00 0.00 0.00 1.00<BR> 0.975 0.00 0.00 1.00<BR> 0.95 0.00 0.00 1.00 <BR> 0.925 0.00 0.00 1.00<BR> 0.90 0.00 0.00 1.00 <BR> 0.875 0.00 0.00 1.00<BR> 0.85 0.00 0.00 1.00<BR> 0.825 0.00 0.00 1.00<BR> 0.80 0.00 0.00 1.00<BR> 0.775 0.00 0.00 1.00<BR> 0.75 0.00 0.00 1.00<BR> 0.725 0.00 0.00 1.00<BR> 0.70 0.00 0.00 1.00<BR> 0.675 0.00 0.00 1.00<BR> 0.65 0.00 0.00 1.00<BR> 0.625 0.00 0.00 1.00<BR> 0.60 0.00 0.00 1.00<BR> 0.575 0.00 0.00 1.00<BR>0.55 0.00 0.00 1.00<BR> 0.525 0.00 0.00 1.00<BR> 0.50 0.00 0.00 1.00<BR> 0.475 0.00 0.00 1.00<BR> 0.45 0.00 0.00 1.00<BR> 0.425 0.00 0.00 1.00<BR> 0.40 0.00 0.00 1.00<BR> 0.375 0.00 0.00 1.00<BR> 0.35 0.00 0.00 1.00<BR> 0.325 0.00 0.00 1.00<BR> 0.30 0.00 0.00 1.00<BR> 0.275 0.00 0.00 1.00<BR> 0.25 0.00 0.00 1.00<BR> 0.225 0.00 0.00 1.00<BR> 0.20 0.00 0.00 1.00<BR> 0.175 0.00 0.00 1.00<BR> 0.15 0.00 0.00 1.00<BR> 0.125 0.00 0.00 1.00<BR> 0.10 0.00 0.00 1.00<BR> 0.075 0.00 0.00 1.00<BR> 0.05 0.00 0.00 1.00<BR> 0.025 0.00 0.00 1.00<BR> 0.00 0.00 0.00 1.00<BR> 0.025 0.025 0.025 1.00<BR> 0.05 0.05 0.05 1.00<BR> 0.075 0.075 0.075 1.00<BR> 0.10 0.10 0.10 1.00<BR> 0.125 0.125 0.125 1.00<BR> 0.15 0.15 0.15 1.00<BR> 0.175 0.175 0.175 1.00<BR> 0.20 0.20 0.20 1.00<BR> 0.225 0.225 0.225 1.00<BR> 0.25 0.25 0.25 1.00<BR> 0.275 0.275 0.275 1.00<BR> 0.30 0.30 0.30 1.00<BR> 0.325 0.325 0.325 1.00<BR> 0.35 0.35 0.35 1.00<BR> 0.375 0.375 0.375 1.00<BR> 0.40 0.40 0.40 1.00<BR> 0.425 0.425 0.425 1.00<BR> 0.45 0.45 0.45 1.00<BR> 0.475 0.475 0.475 1.00<BR> 0.50 0.50 0.50 1.00<BR> 0.525 0.525 0.45 1.00<BR> 0.55 0.55 0.40 1.00<BR> 0.575 0.575 0.35 1.00<BR> 0.60 0.60 0.30 1.00<BR> 0.625 0.625 0.25 1.00<BR> 0.65 0.65 0.20 1.00<BR> 0.675 0.675 0.15 1.00<BR> 0.70 0.70 0.10 1.00<BR> 0.725 0.725 0.05 1.00<BR> 0.75 0.75 0.00 1.00<BR> 0.725 0.725 0.00 1.00<BR> 0.70 0.70 0.00 1.00<BR> 0.675 0.675 0.00 1.00<BR>0.65 0.65 0.00 1.00<BR> 0.625 0.625 0.00 1.00<BR> 0.60 0.60 0.00 1.00<BR> 0.575 0.575 0.00 1.00<BR> 0.55 0.55 0.00 1.00<BR> 0.525 0.525 0.00 1.00<BR> 0.50 0.50 0.00 1.00<BR> 0.475 0.475 0.00 1.00<BR> 0.45 0.45 0.00 1.00<BR> 0.425 0.425 0.00 1.00<BR> 0.40 0.40 0.00 1.00<BR> 0.375 0.375 0.00 1.00<BR> 0.35 0.35 0.00 1.00<BR> 0.325 0.325 0.00 1.00<BR> 0.30 0.30 0.00 1.00<BR> 0.275 0.275 0.00 1.00<BR> 0.25 0.25 0.00 1.00<BR> 0.225 0.225 0.00 1.00<BR> 0.20 0.20 0.00 1.00<BR> 0.175 0.175 0.00 1.00<BR> 0.15 0.15 0.00 1.00<BR> 0.125 0.125 0.00 1.00<BR> 0.10 0.10 0.00 1.00<BR> 0.075 0.075 0.00 1.00<BR> 0.05 0.05 0.00 1.00<BR> 0.025 0.025 0.00 1.00<BR> 0.00 0.00 0.00 1.00<BR>EOF<BR> <BR> <BR><BR>----- Orjinal Mesaj -----<BR>Kimden: Giuseppe Mattioli <giuseppe.mattioli@mlib.ism.cnr.it><BR>Tarih: Thursday, July 23, 2009 3:03 pm<BR>Konu: Re: [Pw_forum] inconsistent bands and DOS...<BR>Kime: PWSCF Forum <pw_forum@pwscf.org><BR><BR><BR><SPAN>
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<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>Dear Gokhan</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>How do you think we can help you if you don't provide any detail of your calculations?</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0; -qt-paragraph-type: empty"></P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>Giuseppe</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0; -qt-paragraph-type: empty"></P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>On Thursday 23 July 2009 11:46:33 Gokhan GOKOGLU wrote:</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> Dear PWSCF users,</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> I am trying to calculate the electronic band structure of a system. There</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> is a small gap in DOS, but the band structure seems to be metallic. I am</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> using exactly same parameters for both band and DOS calculation. I would be</P>
<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> very grateful, if someone could give an idea. Thanks..</P>
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<P style="TEXT-INDENT: 0px; MARGIN: 0px; -qt-block-indent: 0; -qt-user-state: 0"><FONT style="BACKGROUND-COLOR: #f5f8f0; FONT-STYLE: normal; FONT-SIZE: 14px; FONT-WEIGHT: normal">> </FONT>> Dr. Gokhan Gokoglu</P>
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