[Pw_forum] Problem on HSE bandgap caluculation

2017-06-15 Thread LEUNG Clarence
Dear All,


Now, I want to use HSE functional to calculate the band structure of monolayer 
arsenic, but the band gap is much smaller than previous report (2eV).


I have try to change some parameters. But the results are not good.


EXX= 0.25,  ecutwfc=30,  gap=1.15eV,

EXX=0.35,  ecutwfc=30,  gap=0.89eV,

EXX=0.15,  ecutwfc=30,  gap=1.40eV,

EXX=0.10,  ecutwfc=30,  gap=1.56eV,

EXX=0.05,  ecutwfc=30,  gap=1.63eV,

EXX=0.25,  ecutwfc=60,  gap=1.15eV,



The psudo-potential is norm-conserving:

 As 74.921600d0 As.pbe-mt_fhi.UPF


And the input file as follow:



&CONTROL
  calculation='scf' ,
  verbosity='low',
  etot_conv_thr = 1.0D-5 ,
  forc_conv_thr = 1.0D-4 ,
  nstep = 200 ,
  tstress = .false. ,
  tprnfor = .false. ,
  max_seconds = 32 ,
  wf_collect = .true. ,
/

&SYSTEM
  ibrav=0,
  celldm(1)=27.2266448794d0,
  nat=32,
  ntyp=1,
  ecutwfc=30,
  input_dft='hse',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.02 ,
  nosym = .true. ,
  vdw_corr = 'DFT-D' ,
  nqx1 = 1,
  nqx2 = 1 ,
  nqx3 = 1 ,
  exx_fraction = 0.05,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.3d0,
  electron_maxstep = 1000 ,
/
&IONS
  ion_dynamics = 'bfgs',
  bfgs_ndim = 3 ,
/
ATOMIC_SPECIES
  As 74.921600d0 As.pbe-mt_fhi.UPF

ATOMIC_POSITIONS {crystal}
As   0.08304   0.041666531   0.465177578
As   0.16686   0.208333294   0.534822422
As   0.08418   0.291666706   0.465177578
As   0.16800   0.458333469   0.534822384
As   0.33200   0.041666531   0.465177578
As   0.41582   0.208333294   0.534822422
As   0.33366   0.291666706   0.465177578
As   0.41748   0.458333469   0.534822384
As   0.08304   0.541666531   0.465177578
As   0.16686   0.708333294   0.534822422
As   0.08418   0.791666706   0.465177578
As   0.16800   0.958333469   0.534822384
As   0.33200   0.541666531   0.465177578
As   0.41582   0.708333294   0.534822422
As   0.33366   0.791666706   0.465177578
As   0.41748   0.958333469   0.534822384
As   0.58304   0.041666531   0.465177578
As   0.66686   0.208333294   0.534822422
As   0.58418   0.291666706   0.465177578
As   0.66800   0.458333469   0.534822384
As   0.83200   0.041666531   0.465177578
As   0.91582   0.208333294   0.534822422
As   0.83366   0.291666706   0.465177578
As   0.91748   0.458333469   0.534822384
As   0.58304   0.541666531   0.465177578
As   0.66686   0.708333294   0.534822422
As   0.58418   0.791666706   0.465177578
As   0.66800   0.958333469   0.534822384
As   0.83200   0.541666531   0.465177578
As   0.91582   0.708333294   0.534822422
As   0.83366   0.791666706   0.465177578
As   0.91748   0.958333469   0.534822384

K_POINTS
84
0.000  0.000  0.000  0.03125
0.000  0.1443377  0.000  0.06250
0.000  0.2886754  0.000 0.06250
0.000  0.4330131  0.000 0.06250
0.000 -0.5773508  0.000 0.03125
0.125  0.0721689  0.000 0.0625
0.125  0.2165066  0.000 0.0625
0.125  0.3608443  0.000 0.0625
0.125  0.5051820  0.000 0.0625
0.125 -0.5051820  0.000 0.0625
0.125 -0.3608443  0.000 0.0625
0.125 -0.2165066  0.000 0.0625
0.125 -0.0721689  0.000 0.0625
0.250  0.1443377  0.000 0.0625
0.250  0.2886754  0.000 0.0625
0.250  0.4330131  0.000 0.0625
0.250  0.5773508  0.000 0.0625
0.250 -0.4330131  0.000 0.0625
0.250 -0.2886754  0.000 0.0625
0.250 -0.1443377  0.000 0.0625
0.250  0.000  0.000 0.0625
0.375  0.2165066  0.000 0.0625
0.375  0.3608443  0.000 0.0625
0.375  0.5051820  0.000  0.0625
0.375  0.6495197  0.000  0.0625
0.375 -0.3608443  0.000  0.0625
0.375 -0.2165066  0.000  0.0625
0.375 -0.0721689  0.000  0.0625
0.375  0.0721689  0.000  0.0625
-0.50 -0.2886754  0.000  0.03125
-0.50 -0.1443377  0.000  0.0625
-0.50  0.000  0.000  0.0625
-0.50  0.1443377  0.000  0.0625
-0.50 -0.8660262  0.000  0.03125
0.000.000.000
0.0277780.000.000
0.060.000.000
0.080.000.000
0.110.000.000
0.1388890.000.000
0.170.000.000
0.190.000.000
0.220.000.000
0.250.000.000
0.280.000.000
0.3055560.000.000
0.330.000.000
0.360.000.

Re: [Pw_forum] Problem on HSE bandgap caluculation

2017-06-15 Thread sanjaynayak
First check the band-structure in bulk case. The smaller band-gap may be 
due to appearance of surface states in band-gap region.

- Original Message -
From: "LEUNG Clarence" 
To: "pw forum" 
Sent: Thursday, June 15, 2017 1:55:03 PM
Subject: [Pw_forum] Problem on HSE bandgap caluculation





Dear All, 




Now, I want to use HSE functional to calculate the band structure of monolayer 
arsenic, but the band gap is much smaller than previous report (2eV). 




I have try to change some parameters. But the results are not good. 




EXX= 0.25, ecutwfc=30, gap=1.15eV, 

EXX=0.35, ecutwfc=30, gap=0.89eV, 

EXX=0.15, ecutwfc=30, gap=1.40eV, 


EXX=0.10, ecutwfc=30, gap=1.56eV, 


EXX=0.05, ecutwfc=30, gap=1.63eV, 


EXX=0.25, ecutwfc=60, gap=1.15eV, 








The psudo-potential is norm-conserving: 

As 74.921600d0 As.pbe-mt_fhi.UPF 





And the input file as follow: 








&CONTROL 
calculation='scf' , 

verbosity='low', 
etot_conv_thr = 1.0D-5 , 
forc_conv_thr = 1.0D-4 , 
nstep = 200 , 
tstress = .false. , 
tprnfor = .false. , 
max_seconds = 32 , 
wf_collect = .true. , 
/ 


&SYSTEM 
ibrav=0, 
celldm(1)=27.2266448794d0, 
nat=32, 
ntyp=1, 
ecutwfc=30, 
input_dft='hse', 
occupations='smearing', 
smearing = 'gaussian' , 
degauss = 0.02 , 
nosym = .true. , 
vdw_corr = 'DFT-D' , 
nqx1 = 1, 
nqx2 = 1 , 
nqx3 = 1 , 
exx_fraction = 0.05, 
/ 


&ELECTRONS 
conv_thr=1d-06, 
mixing_beta=0.3d0, 
electron_maxstep = 1000 , 
/ 
&IONS 
ion_dynamics = 'bfgs', 
bfgs_ndim = 3 , 
/ 
ATOMIC_SPECIES 
As 74.921600d0 As.pbe-mt_fhi.UPF 


ATOMIC_POSITIONS {crystal} 
As 0.08304 0.041666531 0.465177578 
As 0.16686 0.208333294 0.534822422 
As 0.08418 0.291666706 0.465177578 
As 0.16800 0.458333469 0.534822384 
As 0.33200 0.041666531 0.465177578 
As 0.41582 0.208333294 0.534822422 
As 0.33366 0.291666706 0.465177578 
As 0.41748 0.458333469 0.534822384 
As 0.08304 0.541666531 0.465177578 
As 0.16686 0.708333294 0.534822422 
As 0.08418 0.791666706 0.465177578 
As 0.16800 0.958333469 0.534822384 
As 0.33200 0.541666531 0.465177578 
As 0.41582 0.708333294 0.534822422 
As 0.33366 0.791666706 0.465177578 
As 0.41748 0.958333469 0.534822384 
As 0.58304 0.041666531 0.465177578 
As 0.66686 0.208333294 0.534822422 
As 0.58418 0.291666706 0.465177578 
As 0.66800 0.458333469 0.534822384 
As 0.83200 0.041666531 0.465177578 
As 0.91582 0.208333294 0.534822422 
As 0.83366 0.291666706 0.465177578 
As 0.91748 0.458333469 0.534822384 
As 0.58304 0.541666531 0.465177578 
As 0.66686 0.708333294 0.534822422 
As 0.58418 0.791666706 0.465177578 
As 0.66800 0.958333469 0.534822384 
As 0.83200 0.541666531 0.465177578 
As 0.91582 0.708333294 0.534822422 
As 0.83366 0.791666706 0.465177578 
As 0.91748 0.958333469 0.534822384 


K_POINTS 
84 
0.000 0.000 0.000 0.03125 
0.000 0.1443377 0.000 0.06250 
0.000 0.2886754 0.000 0.06250 
0.000 0.4330131 0.000 0.06250 
0.000 -0.5773508 0.000 0.03125 
0.125 0.0721689 0.000 0.0625 
0.125 0.2165066 0.000 0.0625 
0.125 0.3608443 0.000 0.0625 
0.125 0.5051820 0.000 0.0625 
0.125 -0.5051820 0.000 0.0625 
0.125 -0.3608443 0.000 0.0625 
0.125 -0.2165066 0.000 0.0625 
0.125 -0.0721689 0.000 0.0625 
0.250 0.1443377 0.000 0.0625 
0.250 0.2886754 0.000 0.0625 
0.250 0.4330131 0.000 0.0625 
0.250 0.5773508 0.000 0.0625 
0.250 -0.4330131 0.000 0.0625 
0.250 -0.2886754 0.000 0.0625 
0.250 -0.1443377 0.000 0.0625 
0.250 0.000 0.000 0.0625 
0.375 0.2165066 0.000 0.0625 
0.375 0.3608443 0.000 0.0625 
0.375 0.5051820 0.000 0.0625 
0.375 0.6495197 0.000 0.0625 
0.375 -0.3608443 0.000 0.0625 
0.375 -0.2165066 0.000 0.0625 
0.375 -0.0721689 0.000 0.0625 
0.375 0.0721689 0.000 0.0625 
-0.50 -0.2886754 0.000 0.03125 
-0.50 -0.1443377 0.000 0.0625 
-0.50 0.000 0.000 0.0625 
-0.50 0.1443377 0.000 0.0625 
-0.50 -0.8660262 0.000 0.03125 
0.00 0.00 0.00 0 
0.027778 0.00 0.00 0 
0.06 0.00 0.00 0 
0.08 0.00 0.00 0 
0.11 0.00 0.00 0 
0.138889 0.00 0.00 0 
0.17 0.00 0.00 0 
0.19 0.00 0.00 0 
0.22 0.00 0.00 0 
0.25 0.00 0.00 0 
0.28 0.00 0.00 0 
0.305556 0.00 0.00 0 
0.33 0.00 0.00 0 
0.36 0.00 0.00 0 
0.39 0.00 0.00 0 
0.416667 0.00 0.00 0 
0.44 0.00 0.00 0 
0.47 0.00 0.00 0 
0.50 0.00 0.00 0 
0.48 

[Pw_forum] 答复: Problem on HSE bandgap caluculation

2017-06-15 Thread LEUNG Clarence
Thank for you reply.


From the experimental results, bulk are semi-metal.


Other DFT method with HSE show the band gap of monolayer is 2.0eV.


When I use PBE functional, the gap is 1.6eV which is agreed well with other 
calculation with PBE method.


Best regards,

Clarence


发件人: pw_forum-boun...@pwscf.org  代表 
sanjayna...@jncasr.ac.in 
发送时间: 2017年6月15日 16:52:34
收件人: PWSCF Forum
主题: Re: [Pw_forum] Problem on HSE bandgap caluculation

First check the band-structure in bulk case. The smaller band-gap may be
due to appearance of surface states in band-gap region.

- Original Message -
From: "LEUNG Clarence" 
To: "pw forum" 
Sent: Thursday, June 15, 2017 1:55:03 PM
Subject: [Pw_forum] Problem on HSE bandgap caluculation





Dear All,




Now, I want to use HSE functional to calculate the band structure of monolayer 
arsenic, but the band gap is much smaller than previous report (2eV).




I have try to change some parameters. But the results are not good.




EXX= 0.25, ecutwfc=30, gap=1.15eV,

EXX=0.35, ecutwfc=30, gap=0.89eV,

EXX=0.15, ecutwfc=30, gap=1.40eV,


EXX=0.10, ecutwfc=30, gap=1.56eV,


EXX=0.05, ecutwfc=30, gap=1.63eV,


EXX=0.25, ecutwfc=60, gap=1.15eV,








The psudo-potential is norm-conserving:

As 74.921600d0 As.pbe-mt_fhi.UPF





And the input file as follow:








&CONTROL
calculation='scf' ,

verbosity='low',
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
tstress = .false. ,
tprnfor = .false. ,
max_seconds = 32 ,
wf_collect = .true. ,
/


&SYSTEM
ibrav=0,
celldm(1)=27.2266448794d0,
nat=32,
ntyp=1,
ecutwfc=30,
input_dft='hse',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.02 ,
nosym = .true. ,
vdw_corr = 'DFT-D' ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1 ,
exx_fraction = 0.05,
/


&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.3d0,
electron_maxstep = 1000 ,
/
&IONS
ion_dynamics = 'bfgs',
bfgs_ndim = 3 ,
/
ATOMIC_SPECIES
As 74.921600d0 As.pbe-mt_fhi.UPF


ATOMIC_POSITIONS {crystal}
As 0.08304 0.041666531 0.465177578
As 0.16686 0.208333294 0.534822422
As 0.08418 0.291666706 0.465177578
As 0.16800 0.458333469 0.534822384
As 0.33200 0.041666531 0.465177578
As 0.41582 0.208333294 0.534822422
As 0.33366 0.291666706 0.465177578
As 0.41748 0.458333469 0.534822384
As 0.08304 0.541666531 0.465177578
As 0.16686 0.708333294 0.534822422
As 0.08418 0.791666706 0.465177578
As 0.16800 0.958333469 0.534822384
As 0.33200 0.541666531 0.465177578
As 0.41582 0.708333294 0.534822422
As 0.33366 0.791666706 0.465177578
As 0.41748 0.958333469 0.534822384
As 0.58304 0.041666531 0.465177578
As 0.66686 0.208333294 0.534822422
As 0.58418 0.291666706 0.465177578
As 0.66800 0.458333469 0.534822384
As 0.83200 0.041666531 0.465177578
As 0.91582 0.208333294 0.534822422
As 0.83366 0.291666706 0.465177578
As 0.91748 0.458333469 0.534822384
As 0.58304 0.541666531 0.465177578
As 0.66686 0.708333294 0.534822422
As 0.58418 0.791666706 0.465177578
As 0.66800 0.958333469 0.534822384
As 0.83200 0.541666531 0.465177578
As 0.91582 0.708333294 0.534822422
As 0.83366 0.791666706 0.465177578
As 0.91748 0.958333469 0.534822384


K_POINTS
84
0.000 0.000 0.000 0.03125
0.000 0.1443377 0.000 0.06250
0.000 0.2886754 0.000 0.06250
0.000 0.4330131 0.000 0.06250
0.000 -0.5773508 0.000 0.03125
0.125 0.0721689 0.000 0.0625
0.125 0.2165066 0.000 0.0625
0.125 0.3608443 0.000 0.0625
0.125 0.5051820 0.000 0.0625
0.125 -0.5051820 0.000 0.0625
0.125 -0.3608443 0.000 0.0625
0.125 -0.2165066 0.000 0.0625
0.125 -0.0721689 0.000 0.0625
0.250 0.1443377 0.000 0.0625
0.250 0.2886754 0.000 0.0625
0.250 0.4330131 0.000 0.0625
0.250 0.5773508 0.000 0.0625
0.250 -0.4330131 0.000 0.0625
0.250 -0.2886754 0.000 0.0625
0.250 -0.1443377 0.000 0.0625
0.250 0.000 0.000 0.0625
0.375 0.2165066 0.000 0.0625
0.375 0.3608443 0.000 0.0625
0.375 0.5051820 0.000 0.0625
0.375 0.6495197 0.000 0.0625
0.375 -0.3608443 0.000 0.0625
0.375 -0.2165066 0.000 0.0625
0.375 -0.0721689 0.000 0.0625
0.375 0.0721689 0.000 0.0625
-0.50 -0.2886754 0.000 0.03125
-0.50 -0.1443377 0.000 0.0625
-0.50 0.000 0.000 0.0625
-0.50 0.1443377 0.000 0.0625
-0.50 -0.8660262 0.000 0.03125
0.00 0.00 0.00 0
0.027778 0.00 0.00 0
0.06 0.00 0.00 0
0.08 0.00 0.00 0
0.11 0.00 0.00 0
0.138889 0.00 0.00 0
0.17 0.00 0.00 0
0.19 0.00 0.00 0
0.22 0.00 0.00 0
0.25 0.00 0.00 0
0.28 0.00 0.00 0
0.30555

Re: [Pw_forum] Questions about generating pseudopotential by ld1.x

2017-06-15 Thread Aditya Vishwakarma
Dear all,

I am new to qe and want to learn to generate pseudopotential on my own.
Can you suggest why do they put negative signs in the configuration of Si
in &inputp. Does that have any significance of an atom in solid.?( I am
just curious to know)

Also,
How can I choose more ionic configurations.

Thanking You,
Aditya Vishwakarma
Under Graduate Student
College Of Engineering, Pune
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[Pw_forum] Error ortho went bananas

2017-06-15 Thread dkartik
Hello everyone  

I am getting an error ortho went bananas while running the following
code. As it was discussed in various pw forums we can get rid of this
problem by reducing dt or increasing ortho_max. But none of them helped.
Any small hint or help is welcomed. 

Thanks 
Kartikeya Dixit 
Ph.D Scholar 
IIT Kanpur, India  

&control 
calculation='cp', 
restart_mode='from_scratch', 
nstep=10, iprint=20, isave=20, 
dt=2, 
ndr=90, ndw=91, 
pseudo_dir='/home/bmrl/qe-6.0/pseudo/', 
outdir='/home/bmrl/qe-6.0/tempdir/', 
 / 
 &system 
ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14, 
nat=96, ntyp=2, nbnd=256, nspin=1, 
ecutwfc=20.0, ecutrho=80.0, 
nr1b=16, nr2b=16, nr3b=16, 
qcutz=150., q2sigma=2.0, ecfixed=16.0, 
 / 
 &electrons 
electron_dynamics='damp', electron_damping=0.0002, 
startingwfc='random', ampre=0.01, 
emass=700., emass_cutoff=3., 
orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20 

 / 
 &ions 
ion_dynamics='none', 
ion_radius(1)=1.0, ion_radius(2)=1.0, 
 / 
ATOMIC_SPECIES 
   O  16.00 O.pbe-hgh.UPF 
  Si  28.00 Si.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Si 9.974006.18200   10.09600 
O 10.733007.573009.81000 
O  9.215004.79100   10.38200 
Si 1.584004.738001.98600 
O  2.697003.915002.80700 
O  0.470005.562001.16400 
Si 8.919007.87100   14.01700 
O 10.264008.75600   14.02000 
O  7.574006.98600   14.01400 
Si14.023005.59500   12.09600 
O 13.946006.40800   13.48400 
O 14.14.78300   10.70700 
Si 0.284001.63200   13.19600 
O  0.163003.02000   14.00300 
O  0.405000.24400   12.38800 
Si 8.04100   13.891004.94300 
O  9.64300   13.736004.88500 
O  6.43900   14.045005.0 
Si 9.737007.147005.54700 
O  9.331005.608005.78500 
O 10.144008.688005.30900 
Si11.01100   14.027009.05600 
O  9.51100   14.016009.64300 
O 12.51100   14.037008.46900 
Si12.271000.494004.99400 
O 11.354000.998003.77000 
O 13.18800   -0.009006.21900 
Si 3.331006.05100   13.38200 
O  2.649007.36400   14.01800 
O  4.012004.73700   12.74600 
Si13.93200   12.22900   12.33800 
O 13.83300   10.64200   12.08500 
O 14.03100   13.81700   12.59100 
Si 2.91700   13.629002.13900 
O  1.69600   14.021003.11200 
O  4.13900   13.237001.16500 
Si 7.596000.621000.30500 
O  6.026000.785000.61900 
O  9.168000.45700   -0.01000 
Si 3.339000.258005.24900 
O  1.818000.514005.71000 
O  4.861000.001004.78900 
Si14.02000   10.493006.34600 
O 14.021009.510007.62100 
O 14.01900   11.476005.07000 
Si 6.184000.91400   12.58900 
O  5.02200   -0.02300   11.98700 
O  7.347001.85300   13.19100 
Si 6.349009.751009.83900 
O  5.285009.24600   10.93600 
O  7.41500   10.256008.74100 
Si13.060005.56100   -0.00200 
O 12.779007.14600   -0.03800 
O 13.341003.976000.03500 
Si12.874000.93700   12.45700 
O 11.745001.91000   13.06600 
O 14.00300   -0.03600   11.84700 
Si 4.04900   14.00800   11.77600 
O  2.87100   14.02300   12.87400 
O  5.22700   13.99200   10.67800 
Si11.31800   13.240000.74600 
O  9.92000   14.00.50200 
O 12.71700   12.479000.99000 
Si 8.54500   12.84000   14.01100 
O  7.22000   11.92600   14.00200 
O  9.87100   13.75500   14.02000 
Si 2.130009.49300   -0.02700 
O  0.81400   10.42000   -0.01200 
O  3.447008.56600   -0.04200 
Si14.004005.495005.24400 
O 14.007006.680004.15400 
O 14.002004.309006.33500 
Si 8.621005.941000.74100 
O  8.197007.28700   -0.03400 
O  9.045004.594001.51700 
Si 8.90.810008.34400 
O  8.383001.48600  

[Pw_forum] Release of BURAI1.2

2017-06-15 Thread nisihara225
Dear Quantum ESPRESSO’s users and developers,

I have released the new version of BURAI (ver.1.2).
You can download executables of Windows and Mac OSX from 
https://github.com/BURAI-team/burai/releases/tag/ver.1.2 .

Features:
- You can see and create movies of geometry optimization or molecular dynamics.
- You can build super cells and slab models.
- Performance of atomic viewer is accelerated and parallelized.
- Some bugs are fixed.
- You can Read The Docs. (http://burai.readthedocs.io/en/latest/)
- Executables of Quantum ESPRESSO are included (see below).

Included Executables of QE:
- Customized version of QE6.1 is used 
(https://github.com/nisihara1/q-e/releases/tag/v6.1-nisihara)
- For Windows; GCC7, Microsoft-MPI, OpenBLAS and FFTW3 are used.
- For Mac OSX; GCC6, OpenMPI, OpenBLAS and FFTW are used.

If you have a question, please post it at 
http://nisihara.wixsite.com/burai/forum/ .

Best regards,
Satomichi Nishihara
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[Pw_forum] Errors in last step of GW calculations with GWL

2017-06-15 Thread Cristian Degli Esposti Boschi
Dear all,

I am writing you because (together with a colleague of mine Andrea 
Pedrielli) we are experiencing errors in the last step (gww.x) of a GW 
calculation on graphene with the code GWL. QE version is 6.1

In particular, with different choices of parameters for the polarization 
basis and frequency grids, we get either

FCN: MAXN TOO SMALL

or

Routine fit_multipole: chi1 > chi0

but we haven't found clues in the documentation to get rid of these 
errors. Any help?

Thanks for your time
-- 
Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
email: degliesposti -AT- bo.imm.cnr.it
web:   www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/
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[Pw_forum] (no subject)

2017-06-15 Thread nipesh dulal
Hello Everyone

I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?

 &control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4


 /
 &SYSTEM
 ibrav=3
 celldm(1)=8.906
 nat=1
 ntyp=1
 ecutwfc=35
 occupations='smearing'
 smearing='mv'
 nbnd =12
 degauss=0.002
 /
 &ELECTRONS
 electron_maxstep = 100
 mixing_beta=0.6
 conv_thr = 1.0D-8
 /
 &ions
 /
 ATOMIC_SPECIES
 Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
 Na 0.0 0.0 0.000

 K_POINTS {automatic}
 8 8 1 0 0 0


With Best Regards
NIpesh Dulal
Kathmandu,Nepal
Trihbhuwan university
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Re: [Pw_forum] scf error with HSE

2017-06-15 Thread Hongsheng Liu
Dear Paolo,
  Thank you for your answer. Now I paste the whole error message and the
input file. But I don't think any significant information hidden in the
..After submitting the job, I watched the memory used all the time, the
maximum memory used is about half of the maximum in the server.
The complete error message is as below,

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
pw.x   00DA3601  Unknown   Unknown  Unknown
pw.x   00DA1D57  Unknown   Unknown  Unknown
pw.x   00CA2084  Unknown   Unknown  Unknown
pw.x   00CA1E96  Unknown   Unknown  Unknown
pw.x   00C24E24  Unknown   Unknown  Unknown
pw.x   00C2C30D  Unknown   Unknown  Unknown
libpthread.so.07FE5AD985850  Unknown   Unknown  Unknown
pw.x   005DF534  us_exx_mp_addusxx 246
 us_exx.f90
pw.x   00D59813  Unknown   Unknown  Unknown
pw.x   00D32F55  Unknown   Unknown  Unknown
pw.x   00D13C0F  Unknown   Unknown  Unknown
pw.x   005E24A4  us_exx_mp_addusxx 244
 us_exx.f90
pw.x   00485B63  exx_mp_vexx_k_   1913  exx.f90
pw.x   004D4712  exx_mp_vexx_ 1252  exx.f90
pw.x   004D4E2D  exx_mp_aceinit_k_5431  exx.f90
pw.x   004D5CBD  exx_mp_aceinit_  5236  exx.f90
pw.x   004E1542  exx_mp_exxinit_  1121  exx.f90
pw.x   0040A69C  electrons_175
 electrons.f90
pw.x   0057FD15  run_pwscf_ 99
 run_pwscf.f90
pw.x   00408770  MAIN__ 56
 pwscf.f90
pw.x   0040849E  Unknown   Unknown  Unknown
libc.so.6  7FE5AD39FC36  Unknown   Unknown  Unknown
pw.x   004083A9  Unknown   Unknown  Unknown

The whole input is as below,

&control
calculation = 'scf'
prefix = "VG",
outdir = "./TMP/",
pseudo_dir='./'
 /
 &system
ibrav = 0
nat = 14,
ntyp = 3,
occupations = 'smearing'
smearing = 'cold'
degauss = 0.002
ecutwfc = 30.0
ecutrho = 240.0
nbnd= 40
nspin   = 2
starting_magnetization (1) = 0.7,
starting_magnetization (2) = -0.7
input_dft='hse'
nqx1 = 1
nqx2 = 6
nqx3 = 1
/
 &electrons
mixing_mode = "local-TF"
mixing_beta = 0.3
 /
ATOMIC_SPECIES
C1 12.0107 C.pbe-van_ak.UPF
C2 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C1  16.417155648   0.614975181   5.0
C1  17.106545520   1.844663780   5.0
C1  14.257578740   1.844540987   5.0
C1  14.970503073   0.614895635   5.0
C1  12.106841636   0.614811511   5.0
C1  12.822027350   1.844486441   5.0
C2   9.957963482   1.844486821   5.0
C2  10.673131437   0.614811794   5.0
C2   7.809508845   0.614896684   5.0
C2   8.522433878   1.844541990   5.0
C2   5.673458681   1.844665254   5.0
C2   6.362849697   0.614976525   5.0
H   18.203692821   1.844793503   5.0
H4.576309198   1.844794987   5.0
K_POINTS automatic
1 96 1 0 0 0
CELL_PARAMETERS angstrom
25 0 0
0 2.459333174 0
0 0 15

Best regards,
Hongsheng Liu


2017-06-12 16:03 GMT+02:00 Paolo Giannozzi :

> On Fri, Jun 9, 2017 at 5:12 PM, Hongsheng Liu 
> wrote:
>
> > I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF
> > v6.1. I can succeed with 64 K points along the periodic direction. But
> when
> > I increase the K points to 96, the job failed with an error as below,
> > 'forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLine
> Source
> > pw.x   00DA3601  Unknown   Unknown
> Unknown
> > .
>
> any significant information hidden in the  ? sometimes tha
> traceback contains the place and line where the error has occurred
>
> >   And I am sure that the memory is enough.
>
> How can you be that sure?
>
> > My input is as below,
>
> you input is not complete so it i snot very useful.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] scf error with HSE

2017-06-15 Thread Paolo Giannozzi
On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu  wrote:

> I don't think any significant information hidden in the ..

the following section is called "traceback" and tells you where
exactly the code crashed. Sometimes it allows to quickly fix a problem
(but sometimes it doesn't)

> pw.x   005DF534  us_exx_mp_addusxx 246  us_exx.f90
> [...]

> pw.x   005E24A4  us_exx_mp_addusxx 244  us_exx.f90
> pw.x   00485B63  exx_mp_vexx_k_   1913  exx.f90
> pw.x   004D4712  exx_mp_vexx_ 1252  exx.f90
> pw.x   004D4E2D  exx_mp_aceinit_k_5431  exx.f90
> pw.x   004D5CBD  exx_mp_aceinit_  5236  exx.f90
> pw.x   004E1542  exx_mp_exxinit_  1121  exx.f90
> pw.x   0040A69C  electrons_175  
> electrons.f90
> pw.x   0057FD15  run_pwscf_ 99  
> run_pwscf.f90
> pw.x   00408770  MAIN__ 56  pwscf.f90

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] scf error with HSE

2017-06-15 Thread Hongsheng Liu
Dear Paolo,
  Oh, got it. Thank you.

Best regards,
Hongsheng Liu

2017-06-15 17:10 GMT+02:00 Paolo Giannozzi :

> On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu 
> wrote:
>
> > I don't think any significant information hidden in the ..
>
> the following section is called "traceback" and tells you where
> exactly the code crashed. Sometimes it allows to quickly fix a problem
> (but sometimes it doesn't)
>
> > pw.x   005DF534  us_exx_mp_addusxx 246
> us_exx.f90
> > [...]
>
> > pw.x   005E24A4  us_exx_mp_addusxx 244
> us_exx.f90
> > pw.x   00485B63  exx_mp_vexx_k_   1913
> exx.f90
> > pw.x   004D4712  exx_mp_vexx_ 1252
> exx.f90
> > pw.x   004D4E2D  exx_mp_aceinit_k_5431
> exx.f90
> > pw.x   004D5CBD  exx_mp_aceinit_  5236
> exx.f90
> > pw.x   004E1542  exx_mp_exxinit_  1121
> exx.f90
> > pw.x   0040A69C  electrons_175
> electrons.f90
> > pw.x   0057FD15  run_pwscf_ 99
> run_pwscf.f90
> > pw.x   00408770  MAIN__ 56
> pwscf.f90
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] XSpectra running errors

2017-06-15 Thread Shize Yang
I was able to run the examples. But when I started my own calculation. I
always have this error.

Here are  the error messages.

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
xspectra.x 00444CAA  MAIN__170
 xspectra.f90
xspectra.x 004447AC  Unknown   Unknown  Unknown
libc.so.6  2B75F51A3D1D  Unknown   Unknown  Unknown
xspectra.x 004446A9  Unknown   Unknown  Unknown

Shize
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Re: [Pw_forum] scf error with HSE

2017-06-15 Thread Paolo Giannozzi
There is an out-of-bound error. I think I know why, but it is not
something easy to fix

Paolo

On Thu, Jun 15, 2017 at 5:19 PM, Hongsheng Liu  wrote:
> Dear Paolo,
>   Oh, got it. Thank you.
>
> Best regards,
> Hongsheng Liu
>
> 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi :
>>
>> On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu 
>> wrote:
>>
>> > I don't think any significant information hidden in the ..
>>
>> the following section is called "traceback" and tells you where
>> exactly the code crashed. Sometimes it allows to quickly fix a problem
>> (but sometimes it doesn't)
>>
>> > pw.x   005DF534  us_exx_mp_addusxx 246
>> > us_exx.f90
>> > [...]
>>
>> > pw.x   005E24A4  us_exx_mp_addusxx 244
>> > us_exx.f90
>> > pw.x   00485B63  exx_mp_vexx_k_   1913
>> > exx.f90
>> > pw.x   004D4712  exx_mp_vexx_ 1252
>> > exx.f90
>> > pw.x   004D4E2D  exx_mp_aceinit_k_5431
>> > exx.f90
>> > pw.x   004D5CBD  exx_mp_aceinit_  5236
>> > exx.f90
>> > pw.x   004E1542  exx_mp_exxinit_  1121
>> > exx.f90
>> > pw.x   0040A69C  electrons_175
>> > electrons.f90
>> > pw.x   0057FD15  run_pwscf_ 99
>> > run_pwscf.f90
>> > pw.x   00408770  MAIN__ 56
>> > pwscf.f90
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
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>
>
>
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-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] XSpectra running errors

2017-06-15 Thread Paolo Giannozzi
QE version?

On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang  wrote:
> I was able to run the examples. But when I started my own calculation. I
> always have this error.
>
> Here are  the error messages.
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLineSource
> xspectra.x 00444CAA  MAIN__170
> xspectra.f90
> xspectra.x 004447AC  Unknown   Unknown  Unknown
> libc.so.6  2B75F51A3D1D  Unknown   Unknown  Unknown
> xspectra.x 004446A9  Unknown   Unknown  Unknown
>
> Shize
>
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Re: [Pw_forum] XSpectra running errors

2017-06-15 Thread Shize Yang
It is the latest version of QE 6.1. I will double check if I have used the
wrong psedopotential.


On Thu, Jun 15, 2017 at 4:10 PM, Paolo Giannozzi 
wrote:

> QE version?
>
> On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang  wrote:
> > I was able to run the examples. But when I started my own calculation. I
> > always have this error.
> >
> > Here are  the error messages.
> >
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLine
> Source
> > xspectra.x 00444CAA  MAIN__170
> > xspectra.f90
> > xspectra.x 004447AC  Unknown   Unknown
> Unknown
> > libc.so.6  2B75F51A3D1D  Unknown   Unknown
> Unknown
> > xspectra.x 004446A9  Unknown   Unknown
> Unknown
> >
> > Shize
> >
> > ___
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> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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>



-- 
Shize Yang, PhD
Room 208, 4515, STEM Group, MSTD, ORNL
PO BOX 2008 MS6071 OAK RIDGE TN 37831-6071
Email: anany...@gmail.com
Mobile:(865)742-9545
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