[Pw_forum] How to run and plot DOS in qe-6.1
Sudha Priyanka
sudhapriyanga24 at gmail.com
Tue Oct 10 10:07:37 CEST 2017
Dear Manu
Thank you for your suggestion. I tried and its work. Now I am trying to
plot dos and band in qe-6.1, while running dos and pdos I got the following
error
Program DOS v.6.1 (svn rev. 13369) starts on 10Oct2017 at 12:38: 5
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
Serial version
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dos (1):
reading dos namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The program stopped automatically.
How to fix this.
Herein I have attached the inputs and commands that I have given.
Regards
Sudha
On Mon, Oct 9, 2017 at 9:33 AM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> looks like you have not provided the PATH in bash file. do something like
> this
>
> export PATH=$PATH:/complete_path_to_espresso-6.1*/bin/
>
>
>
> On Mon, Oct 9, 2017 at 4:32 AM, Sudha Priyanka <sudhapriyanga24 at gmail.com>
> wrote:
>
>> Dear experts
>> I am beginner in using this Quantum Espresso software and I need to
>> clarify my doubt regarding the same. I have installed QE-6.1 in ubuntu
>> 16.04 LTS.I have installed QE in Laptop and I have checked the proper
>> installation by running the example files and successfully got the results.
>> But when I am trying to run for my own input, I got the error "bash: pw.x:
>> no input files in the directory". Please tell me how to solve this.
>>
>> Right now I am doing calculations by coping pw.x from PW path and paste
>> it in the concerned directory and then I am running all the calculation.
>>
>>
>> When I am trying to calculate DOS for Ni, I got the following error while
>> running ni.dos.in. (I have enclosed my input files herein)
>> I am using the following command to run scf, nscf and dos
>> For scf: ./pw.x <ni.scf.in >ni.scf.out
>> For nscf: ./pw.x <ni.nscf.in >ni.nscf.out
>> For dos: ./dos.x <ni.dos.in >ni.dos.out (Error: Error in routine dos (1):
>> reading dos namelist)
>>
>> Am I running correct or not?
>>
>> For dos:./pw.x <ni.dos.in >ni.dos.out (Error in routine read_namelists
>> (1):
>> bad line in namelist &control: "" (error could be in the previous
>> line))
>> For dos: ./pp.x <ni.dos.in >ni.dos.out (Error in routine postproc (1):
>> reading inputpp namelist)
>>
>> Which one is correct: ./dos.x <ni.dos.in >ni.dos.out (or)
>> ./pw.x <ni.dos.in >ni.dos.out (or)
>> ./pp.x <ni.dos.in >ni.dos.out?
>>
>> Please help me to fix these errors and help me to plot dos..
>>
>> Regards
>> Sudha Priyanka
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='ni',
pseudo_dir = '/home/sudha/Downloads/QE/qe-6.1/pseudo',
outdir='/home/sudha/Downloads/QE/Examples/PW/examples_postproc/Ex1_DOS_Ni/tempdir'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
starting_magnetization(1)=0.7
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS (automatic)
12 12 12 1 1 1
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&control
calculation='nscf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='ni',
pseudo_dir = '/home/sudha/Downloads/QE/qe-6.1/pseudo',
outdir='/home/sudha/Downloads/QE/Examples/PW/examples_postproc/Ex1_DOS_Ni/tempdir'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,
ecutwfc = 24.0, ecutrho = 288.0, nbnd =20,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
starting_magnetization(1)=0.7
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.00 0.00 0.00
K_POINTS
60
0.0625000 0.0625000 0.0625000 1
0.0625000 0.0625000 0.1875000 2
0.0625000 0.0625000 0.3125000 3
0.0625000 0.0625000 0.4375000 4
0.0625000 0.0625000 0.5625000 5
0.0625000 0.0625000 0.6875000 6
0.0625000 0.0625000 0.8125000 7
0.0625000 0.0625000 0.9375000 8
0.0625000 0.1875000 0.1875000 9
0.0625000 0.1875000 0.3125000 10
0.0625000 0.1875000 0.4375000 11
0.0625000 0.1875000 0.5625000 12
0.0625000 0.1875000 0.6875000 13
0.0625000 0.1875000 0.8125000 14
0.0625000 0.1875000 0.9375000 15
0.0625000 0.3125000 0.3125000 16
0.0625000 0.3125000 0.4375000 17
0.0625000 0.3125000 0.5625000 18
0.0625000 0.3125000 0.6875000 19
0.0625000 0.3125000 0.8125000 20
0.0625000 0.3125000 0.9375000 21
0.0625000 0.4375000 0.4375000 22
0.0625000 0.4375000 0.5625000 23
0.0625000 0.4375000 0.6875000 24
0.0625000 0.4375000 0.8125000 25
0.0625000 0.4375000 0.9375000 26
0.0625000 0.5625000 0.5625000 27
0.0625000 0.5625000 0.6875000 28
0.0625000 0.5625000 0.8125000 29
0.0625000 0.6875000 0.6875000 30
0.0625000 0.6875000 0.8125000 31
0.0625000 0.8125000 0.8125000 32
0.1875000 0.1875000 0.1875000 33
0.1875000 0.1875000 0.3125000 34
0.1875000 0.1875000 0.4375000 35
0.1875000 0.1875000 0.5625000 36
0.1875000 0.1875000 0.6875000 37
0.1875000 0.1875000 0.8125000 38
0.1875000 0.3125000 0.3125000 39
0.1875000 0.3125000 0.4375000 40
0.1875000 0.3125000 0.5625000 41
0.1875000 0.3125000 0.6875000 42
0.1875000 0.3125000 0.8125000 43
0.1875000 0.4375000 0.4375000 44
0.1875000 0.4375000 0.5625000 45
0.1875000 0.4375000 0.6875000 46
0.1875000 0.4375000 0.8125000 47
0.1875000 0.5625000 0.5625000 48
0.1875000 0.5625000 0.6875000 49
0.1875000 0.6875000 0.6875000 50
0.3125000 0.3125000 0.3125000 51
0.3125000 0.3125000 0.4375000 52
0.3125000 0.3125000 0.5625000 53
0.3125000 0.3125000 0.6875000 54
0.3125000 0.4375000 0.4375000 55
0.3125000 0.4375000 0.5625000 56
0.3125000 0.4375000 0.6875000 57
0.3125000 0.5625000 0.5625000 58
0.4375000 0.4375000 0.4375000 59
0.4375000 0.4375000 0.5625000 60
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&control
calculation='nscf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='ni',
pseudo_dir = '/home/sudha/Downloads/QE/qe-6.1/pseudo',
outdir='/home/sudha/Downloads/QE/Examples/PW/examples_postproc/Ex1_DOS_Ni/tempdir'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
starting_magnetization(1)=0.7
angle1(1) =90.0
angle2(1) =0.0
starting_magnetization(2) =0.0
angle1(2) =90.0
angle2(2) =0.0
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS (automatic)
12 12 12 1 1 1
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