Re: [QE-users] Run error of M06 exchange with libxc 4.3.4
Dear All, In the user guide, I found the following information, but where can I get the index notation for M06 exchange included in libxc? "In order to uselibxcfunctionals, you can enforce them from input by including theinput_dftstring in thesystemnamelist. Starting from v7.0 of QUANTUMESPRESSO the only allowed notation for DFTs that include Libxc terms is the index one. For example, to use thelibxcversion of the PBE functional (both exchange and correlation):input_dft = `XC-000I-000I-101L-130L-000I-000I' The letters I or L next to each ID stand for Internal andlibxc. This is equivalent to the old full-name notation:input_dft = `gga_x_pbe gga_c_pbe' ***OLD*** The order must be the usual one, namely LDA exchange, LDA correlation, GGA exchange, GGA correlation, MGGA exchange, MGGA correlation.libxcexchange+correlation functionals can be put in the exchange or in the correlation slot with no difference. The reason why the full-name notation has been disabled is to eliminate the risk of overlaps among different names (occurring especially when combinations of internal andlibxcDFTs are used). The complete list oflibxcfunctionals (and their IDs) is available at:https://www.tddft.org/programs/libxc/functionals/ Combinations of QUANTUMESPRESSO andlibxcfunctionals are allowed inPW, but some attention has to be paid to their reciprocal compatibility (see section below). For example, the internal exchange term of PBE together with the correlation term of PBE inlibxcis obtained by:input_dft = `XC-001I-000I-003L-130L-000I-000I' which corresponds to the old:input_dft = `sla pbx gga_c_pbe' ***OLD*** Note that when using GGA internal functionals you must always specify the LDA term too, while it is not the case for thelibxcones. Abbreviations are allowed when zero tails are present. The above example is still valid by putting:input_dft = `XC-001I-000I-003L-130L' since no MGGA terms are present. Non-local terms can be included by just adding their name after the index notation, for example:input_dft=`XC-001i-004i-013i-vdw2'" Best Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 Web of Science Research ID: F-1905-2016 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] 回复： error in raman spectrum calculation with SOC
yes, at the end of the calculation you have something like: freq ( 1 - 2) = 15.1 [cm-1] --> E_u L_3' I freq ( 3 - 3) = 17.4 [cm-1] --> A_2u L_2' I freq ( 4 - 5) = 43.6 [cm-1] --> E_g L_3 R freq ( 6 - 6) = 76.0 [cm-1] --> A_1g L_1 R freq ( 7 - 8) = 88.0 [cm-1] --> E_u L_3' I freq ( 9 - 10) = 133.7 [cm-1] --> E_u L_3' I freq ( 11 - 12) = 140.9 [cm-1] --> E_g L_3 R freq ( 13 - 13) = 145.3 [cm-1] --> A_2u L_2' I freq ( 14 - 14) = 166.4 [cm-1] --> A_2u L_2' I freq ( 15 - 15) = 179.9 [cm-1] --> A_1g L_1 R Where the letter I or R indicate Infrared or Raman active (you can also have I+R) On 12/8/22 13:20, V Sanger via users wrote: so I should just turn off the lraman option in ph.in and get the vibration modes at gamma point, and the ph.out would tell me if they are Raman active, right? -- 原始邮件 -- *发件人:* "Quantum ESPRESSO users Forum" ; *发送时间:* 2022年12月8日(星期四) 晚上8:13 *收件人:* "users"; *主题:* Re: [QE-users] error in raman spectrum calculation with SOC Dear V(?), you can compute vibrational frequency, ad ph.x will also determine if they are Raman active by symmetry. But you cannot compute the effective Raman cross-section. Or the anharmonic Raman spectra weight, but that's anotehr story. hth On 12/8/22 12:21, V Sanger via users wrote: I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ... ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] ?????? error in raman spectrum calculation with SOC
so I should just turn off the lraman option in ph.in and get the vibration modes at gamma point, and the ph.out would tell me if they are Raman active, right? ---- ??: "Quantum ESPRESSO users Forum" https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 Sorbonne Universit?? phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error in raman spectrum calculation with SOC
Dear V(?), you can compute vibrational frequency, ad ph.x will also determine if they are Raman active by symmetry. But you cannot compute the effective Raman cross-section. Or the anharmonic Raman spectra weight, but that's anotehr story. hth On 12/8/22 12:21, V Sanger via users wrote: I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ... ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Run error of M06 exchange with libxc 4.3.4
Dear All, I try to use M06 exchange in libxc 4.3.4 by specifying input_dft='MGGA_C_M06', but the run complains that " It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine." The problem is that I can find any index notation for this exchange. Any idea to resolve this error? Program NEB v.7.1 starts on 8Dec2022 at 19:34:40 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org",; in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 52 processors MPI processes distributed on 1 nodes 182918 MiB available memory on the printing compute node when the environment starts Parsing file: hop.neb.inp Reading input from pw_1.in % Error in routine matching_shortIDs (1): It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine. % BEGIN BEGIN_PATH_INPUT PATH restart_mode = 'from_scratch', string_method = 'neb', nstep_path= 798, ds= 1.D0, opt_scheme= 'broyden', first_last_opt = .TRUE., minimum_image = .TRUE., num_of_images = 11, k_max = 0.7D0, k_min = 0.5D0, CI_scheme= 'auto', / END_PATH_INPUT BEGIN_ENGINE_INPUT CONTROL prefix= 'hop', outdir= './', pseudo_dir = '/home/jibiaoli/pseudo/ONCV' , / SYSTEM ibrav = 4, celldm(1) = 15.929074771, celldm(3) = 3.14, nat = 39, ntyp = 3, ecutwfc = 79 , ecutrho = 311 , input_dft = 'MGGA_C_M06', occupations = 'smearing' , degauss = 0.05D0 , smearing = 'marzari-vanderbilt' , / ELECTRONS electron_maxstep = 299, mixing_beta = 0.2D0 , diagonalization = 'david' , / ATOMIC_SPECIES O 15.999 H.pbe-hgh.UPF H 1.0079 O.pbe-hgh.UPF Pd 106.40 Pd.pbe-sp-hgh.UPF BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS angstrom H 0.7787112809 5.64161354309.4721629960 H 0.7774029326 4.09145587269.4722924978 O 0.1994593648 4.86700852289.3351134888 Pd -0.0017816645 0.00130443546.9053999358 Pd -2.8191098005 4.86832004476.8943151399 Pd 5.6234048226 0.00741945916.8926553912 Pd 2.8174768399 4.86767509176.8896966295 Pd -1.4080334387 2.42626443366.8941973013 Pd 4.2134256701 2.43358310186.9019738963 Pd 1.4079822956 2.42673211156.8923068605 Pd 2.8043957155 0.00813583486.8941605995 Pd -0.0071053408 4.86834839726.9274888902 Pd 0.00 3.24443081404.5883180590 0 0 0 Pd 5.6195190110 3.24443081404.5883180590 0 0 0 Pd 1.4048797530 0.81110770304.5883180590 0 0 0 Pd -1.4048797530 5.67775392404.5883180590 0 0 0 Pd 7.0243987640 0.81110770304.5883180590 0 0 0 Pd 4.2146392590 5.67775392404.5883180590 0 0 0 Pd 4.2146392590 0.81110770304.5883180590 0 0 0 Pd 1.4048797530 5.67775392404.5883180590 0 0 0 Pd 2.8097595060 3.24443081404.5883180590 0 0 0 Pd 2.8097595060 1.62221540702.2941590300 0 0 0 Pd 0.00 6.48886162802.2941590300 0 0 0 Pd 1.4048797530 4.05553851702.2941590300 0 0 0 Pd -1.4048797530 4.05553851702.2941590300 0 0 0 Pd 4.2146392590 4.05553851702.2941590300 0 0 0 Pd 0.00 1.62221540702.2941590300 0 0 0 Pd -2.8097595060 6.48886162802.2941590300 0 0 0 Pd 5.6195190110 1.62221540702.2941590300 0 0 0 Pd 2.8097595060 6.48886162802.2941590300 0 0 0 Pd 0.00 0.000.00 0 0 0 Pd -2.8097595060 4.86664622100.00 0 0 0 Pd 5.6195190110 0.000.00 0 0 0 Pd 2.8097595060 4.86664622100.00 0 0 0 Pd -1.4048797530 2.43332311000.00 0 0 0 Pd 4.2146392590 2.43332311000.00 0 0 0 Pd 1.4048797530 2.43332311000.00 0 0 0 Pd 2.8097595060 0.000.00 0 0 0 Pd 0.00 4.86664622100.00 0 0 0 LAST_IMAGE ATOMIC_POSITIONS angstrom H 3.5944112809 5.64161354309.4721629960 H 3.5944029326
[QE-users] error in raman spectrum calculation with SOC
I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ...___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] hp.x root not converged for LiNiO2
Dear Börries,
Have you checked the full correspondence (see the bottom of that page) in the
link you shared?
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html
There, you will find many discussions about many various issues. Maybe it could
be useful in your case as well.
Moreover, you can check example01 in the HP folder of Quantum ESPRESSO for
LiCoO2, and change Co to Ni, and try to proceed.
If nothing works, please share all input AND OUTPUT files via Google Drive.
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of "Börries
von Seggern"
Sent: Thursday, December 8, 2022 10:01:39 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] hp.x root not converged for LiNiO2
Dear QE-Community,
I am trying to calculate the Hubbard U parameter for Nickel in LiNiO2
using hp.x in qe-7.1 (compiled using intel compilers). Unfortunately the
calculations keep crashing, even when using input files adapted from an
older forum post, in which someone managed to do the hp.x calculation for
LiNiO2 using qe-6.5... (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html
).
So far I have tried using different k-point meshes in the scf run, as well
as using a PBE-relaxed geometry and smearing, however using very soft
Pseudopotentials, the calculation keeps crashing for q-point 4, as hp.x
seems to start with a somewhat faulty response function and fails at
converging this giving output such as:
atom # 1 q point # 4 iter # 2
kpoint 146 sternheimer_kernel: root not converged, thresh < 2.256E+06
chi: 1 ** residue: **
Average number of iter. to solve lin. system: 33.5
Using very soft PPs (for example excluding semicore states for Ni) from
pslib, hp.x also gives the "S matrix not positive semidefinite error",
which doesn`t happen for harder PPs, as to be expected. However the
sternheimer_kernel: root not converged error unfortunately persists. :/
Do you know, what might be the issue here? Any help would be greatly
appreciated.
Pls find a example input file using harder pps below, as well as the
input/outputfiles in this OneDrive Folder:
https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY
Best wishes,
Börries von Seggern
Helmholtz Institute for Materials and Energy Berlin
The SCF-input file (restarted from a less tightly converged SCF run with
smearing):
calculation = 'scf'
restart_mode = 'from_scratch',
prefix = 'lno'
pseudo_dir = 'pseudo'
outdir = 'tmp'
verbosity = 'normal'
tstress=.true.
/
ibrav = 5,
celldm(1) = 9.5631,
celldm(4) = 0.83635,
nat = 4,
ntyp = 3,
ecutwfc = 110.0,
ecutrho = 660.0,
nspin = 2,
occupations ='fixed',
tot_magnetization = 1.00,
nbnd = 17
/
conv_thr = 1.d-15
mixing_beta = 0.2
electron_maxstep=250
startingpot='file'
startingwfc='file'
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
Li 6.941Li.pbe-s-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ni 0.00 0.00 0.00
O0.2582132811 0.2582132811 0.2582132811
O0.7417867189 0.7417867189 0.7417867189
Li 0.50 0.50 0.50
K_POINTS {automatic}
12 12 12 0 0 0
HUBBARD {ortho-atomic}
U Ni-3d 0.0001
And the corresponding hp.x input file:
prefix = 'lno',
outdir = 'tmp',
nq1 = 2, nq2 = 2, nq3 = 2,
alpha_mix=0.1!default 0.3, try 0.1 when in trouble
slightly
iverbosity = 2
/
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] hp.x root not converged for LiNiO2
Dear QE-Community,
I am trying to calculate the Hubbard U parameter for Nickel in LiNiO2
using hp.x in qe-7.1 (compiled using intel compilers). Unfortunately the
calculations keep crashing, even when using input files adapted from an
older forum post, in which someone managed to do the hp.x calculation for
LiNiO2 using qe-6.5... (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html
).
So far I have tried using different k-point meshes in the scf run, as well
as using a PBE-relaxed geometry and smearing, however using very soft
Pseudopotentials, the calculation keeps crashing for q-point 4, as hp.x
seems to start with a somewhat faulty response function and fails at
converging this giving output such as:
atom # 1 q point # 4 iter # 2
kpoint 146 sternheimer_kernel: root not converged, thresh < 2.256E+06
chi: 1 ** residue: **
Average number of iter. to solve lin. system: 33.5
Using very soft PPs (for example excluding semicore states for Ni) from
pslib, hp.x also gives the "S matrix not positive semidefinite error",
which doesn`t happen for harder PPs, as to be expected. However the
sternheimer_kernel: root not converged error unfortunately persists. :/
Do you know, what might be the issue here? Any help would be greatly
appreciated.
Pls find a example input file using harder pps below, as well as the
input/outputfiles in this OneDrive Folder:
https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY
Best wishes,
Börries von Seggern
Helmholtz Institute for Materials and Energy Berlin
The SCF-input file (restarted from a less tightly converged SCF run with
smearing):
calculation = 'scf'
restart_mode = 'from_scratch',
prefix = 'lno'
pseudo_dir = 'pseudo'
outdir = 'tmp'
verbosity = 'normal'
tstress=.true.
/
ibrav = 5,
celldm(1) = 9.5631,
celldm(4) = 0.83635,
nat = 4,
ntyp = 3,
ecutwfc = 110.0,
ecutrho = 660.0,
nspin = 2,
occupations ='fixed',
tot_magnetization = 1.00,
nbnd = 17
/
conv_thr = 1.d-15
mixing_beta = 0.2
electron_maxstep=250
startingpot='file'
startingwfc='file'
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
O15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
Li 6.941Li.pbe-s-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ni 0.00 0.00 0.00
O0.2582132811 0.2582132811 0.2582132811
O0.7417867189 0.7417867189 0.7417867189
Li 0.50 0.50 0.50
K_POINTS {automatic}
12 12 12 0 0 0
HUBBARD {ortho-atomic}
U Ni-3d 0.0001
And the corresponding hp.x input file:
prefix = 'lno',
outdir = 'tmp',
nq1 = 2, nq2 = 2, nq3 = 2,
alpha_mix=0.1!default 0.3, try 0.1 when in trouble
slightly
iverbosity = 2
/
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Installation error of QE 7.1 with oneAPI
On 08/12/2022 09:40, Jibiao Li wrote: gen_us_dj_gpu.f90(25): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [DEVICE_FBUFF_M] USE device_fbuff_m, ONLY: dev_buf it has been explained a number of times. Once again: this error means that devxlib was not properly compiled. There must be a compilation error somewhere in the output of "make". Do a "make distclean" first. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] problem in raman spectrum calculation with SOC
I'm trying to calculate raman spectrum with SOC. I used a norm-conserving fully relativistic psedopotential then the ph.out reported error. Does it mean that qe does not support raman calculation with SOC? If so, is there any other way to calculate it? %% Error in routine phq_readin (1): lraman, elop, and noncolin not programmed %% stopping ...___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Installation error of QE 7.1 with oneAPI
Dear All, I try to install QE 7.1 with oneAPI on my computer, but an error below appeared, mpiifort -O3 -assume byterecl -g -traceback -nomodule -fpp -allow nofpp_comments -D__LIBXC -D__DFTI -D__MPI -I/home/jibiaoli/codes/espresso-7.1//external/devxlib/src -I. -I/home/jibiaoli/codes/espresso-7.1//include -I/home/jibiaoli/codes/espresso-7.1//FoX/finclude -I/home/jibiaoli/intel/oneapi/mkl/2021.3.0/include -I/home/jibiaoli/codes/libxc-4.3.4/include/ -I../UtilXlib -I../external/devxlib/src -c gen_us_dj_gpu.f90 gen_us_dj_gpu.f90(25): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [DEVICE_FBUFF_M] USE device_fbuff_m, ONLY: dev_buf --^ gen_us_dj_gpu.f90(25): error #6580: Name in only-list does not exist or is not accessible. [DEV_BUF] USE device_fbuff_m, ONLY: dev_buf --^ gen_us_dj_gpu.f90(12): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [DVKB_D] omega, nr1, nr2, nr3, eigts1_d, eigts2_d, eigts3_d, mill_d, g_d, dvkb_d ) ^ compilation aborted for gen_us_dj_gpu.f90 (code 1) make[1]: *** [../make.inc:16: gen_us_dj_gpu.o] Error 1 make[1]: Leaving directory '/home/jibiaoli/codes/espresso-7.1/upflib' make: *** [Makefile:212: libupf] Error 1 Any idea to resolve this error? Thank you very much Regards Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 Web of Science Research ID: F-1905-2016 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
